inchi
stringlengths 17
86
| smiles
stringlengths 1
28
| rotational_constant_a
float64 0
620k
| rotational_constant_b
float64 0.34
438
| rotational_constant_c
float64 0.33
283
| dipole_moment
float64 0
29.6
| polarizability
float64 6.31
197
| homo
float64 -0.43
-0.1
| lumo
float64 -0.18
0.19
| gap
float64 0.02
0.62
| r2
float64 19
3.37k
| zero_point_energy
float64 0.02
0.27
| u0
float64 -714.57
-40.48
| u298
float64 -714.56
-40.48
| h298
float64 -714.56
-40.48
| g298
float64 -714.6
-40.5
| heat_capacity
float64 6
47
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
InChI=1S/CH4/h1H4
|
C
| 157.7118
| 157.70997
| 157.70699
| 0
| 13.21
| -0.3877
| 0.1171
| 0.5048
| 35.3641
| 0.044749
| -40.47893
| -40.476062
| -40.475117
| -40.498597
| 6.469
|
InChI=1S/H3N/h1H3
|
N
| 293.60975
| 293.54111
| 191.39397
| 1.6256
| 9.46
| -0.257
| 0.0829
| 0.3399
| 26.1563
| 0.034358
| -56.525887
| -56.523026
| -56.522082
| -56.544961
| 6.316
|
InChI=1S/H2O/h1H2
|
O
| 799.58812
| 437.90386
| 282.94545
| 1.8511
| 6.31
| -0.2928
| 0.0687
| 0.3615
| 19.0002
| 0.021375
| -76.404702
| -76.401867
| -76.400922
| -76.422349
| 6.002
|
InChI=1S/C2H2/c1-2/h1-2H
|
C#C
| 0
| 35.610036
| 35.610036
| 0
| 16.28
| -0.2845
| 0.0506
| 0.3351
| 59.5248
| 0.026841
| -77.308427
| -77.305527
| -77.304583
| -77.327429
| 8.574
|
InChI=1S/CHN/c1-2/h1H
|
C#N
| 0
| 44.593883
| 44.593883
| 2.8937
| 12.99
| -0.3604
| 0.0191
| 0.3796
| 48.7476
| 0.016601
| -93.411888
| -93.40937
| -93.408425
| -93.431246
| 6.278
|
InChI=1S/CH2O/c1-2/h1H2
|
C=O
| 285.48839
| 38.9823
| 34.29892
| 2.1089
| 14.18
| -0.267
| -0.0406
| 0.2263
| 59.9891
| 0.026603
| -114.483613
| -114.480746
| -114.479802
| -114.505268
| 6.413
|
InChI=1S/C2H6/c1-2/h1-2H3
|
CC
| 80.46225
| 19.90649
| 19.90633
| 0
| 23.95
| -0.3385
| 0.1041
| 0.4426
| 109.5031
| 0.074542
| -79.764152
| -79.760666
| -79.759722
| -79.787269
| 10.098
|
InChI=1S/CH4O/c1-2/h2H,1H3
|
CO
| 127.83497
| 24.85872
| 23.97872
| 1.5258
| 16.97
| -0.2653
| 0.0784
| 0.3437
| 83.794
| 0.051208
| -115.679136
| -115.675816
| -115.674872
| -115.701876
| 8.751
|
InChI=1S/C3H4/c1-3-2/h1H,2H3
|
CC#C
| 160.28041
| 8.59323
| 8.59321
| 0.7156
| 28.78
| -0.2609
| 0.0613
| 0.3222
| 177.1963
| 0.05541
| -116.609549
| -116.60555
| -116.604606
| -116.633775
| 12.482
|
InChI=1S/C2H3N/c1-2-3/h1H3
|
CC#N
| 159.03567
| 9.22327
| 9.22324
| 3.8266
| 24.45
| -0.3264
| 0.0376
| 0.364
| 160.7223
| 0.045286
| -132.71815
| -132.714563
| -132.713619
| -132.742149
| 10.287
|
InChI=1S/C2H4O/c1-2-3/h2H,1H3
|
CC=O
| 57.22434
| 10.11122
| 9.07368
| 2.5682
| 25.11
| -0.254
| -0.0198
| 0.2342
| 166.9728
| 0.055355
| -153.787612
| -153.783728
| -153.782784
| -153.812518
| 11.219
|
InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)
|
NC=O
| 73.8472
| 11.34793
| 9.83639
| 3.7286
| 21.57
| -0.2543
| 0.0302
| 0.2845
| 145.3078
| 0.045279
| -169.860788
| -169.856903
| -169.855958
| -169.885594
| 10.89
|
InChI=1S/C3H8/c1-3-2/h3H2,1-2H3
|
CCC
| 29.45018
| 8.37701
| 7.42076
| 0.0597
| 34.75
| -0.323
| 0.0949
| 0.4179
| 227.1361
| 0.103182
| -119.052475
| -119.047927
| -119.046983
| -119.078157
| 14.84
|
InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
|
CCO
| 35.09545
| 9.3686
| 8.1497
| 1.4131
| 27.87
| -0.2619
| 0.0798
| 0.3417
| 193.1659
| 0.079754
| -154.972731
| -154.968412
| -154.967467
| -154.998148
| 13.546
|
InChI=1S/C2H6O/c1-3-2/h1-2H3
|
COC
| 39.37691
| 10.04033
| 8.90353
| 1.1502
| 28.13
| -0.2525
| 0.091
| 0.3435
| 187.1015
| 0.079534
| -154.960361
| -154.956045
| -154.9551
| -154.985747
| 12.934
|
InChI=1S/C3H6/c1-2-3-1/h1-3H2
|
C1CC1
| 20.15852
| 20.15302
| 12.5891
| 0.0005
| 30.82
| -0.2888
| 0.1042
| 0.393
| 155.8145
| 0.081231
| -117.824798
| -117.821426
| -117.820482
| -117.849087
| 11.041
|
InChI=1S/C2H4O/c1-2-3-1/h1-2H2
|
C1CO1
| 25.77385
| 22.12109
| 14.18066
| 1.7675
| 24.04
| -0.2682
| 0.1042
| 0.3724
| 129.891
| 0.057289
| -153.742562
| -153.73941
| -153.738466
| -153.766642
| 9.176
|
InChI=1S/C3H6O/c1-3(2)4/h1-2H3
|
CC(C)=O
| 10.12193
| 8.49011
| 4.89615
| 2.7362
| 35.53
| -0.2431
| -0.0087
| 0.2344
| 292.4367
| 0.083382
| -193.08834
| -193.082969
| -193.082024
| -193.116476
| 16.893
|
InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)
|
CC(N)=O
| 10.78886
| 9.27509
| 5.14977
| 3.6367
| 31.83
| -0.2436
| 0.0347
| 0.2783
| 267.6148
| 0.07319
| -209.159302
| -209.15402
| -209.153076
| -209.187468
| 16.561
|
InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)
|
NC(N)=O
| 11.1475
| 10.36388
| 5.42091
| 3.4869
| 28.07
| -0.2495
| 0.0556
| 0.3051
| 244.2308
| 0.063824
| -225.221461
| -225.217075
| -225.216131
| -225.247724
| 15.292
|
InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3
|
CC(C)C
| 7.75166
| 7.74847
| 4.48668
| 0.0897
| 45.46
| -0.3167
| 0.0843
| 0.401
| 355.0621
| 0.131146
| -158.342346
| -158.336603
| -158.335658
| -158.370016
| 20.273
|
InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3
|
CC(C)O
| 8.67553
| 8.00568
| 4.75542
| 1.4259
| 38.58
| -0.2612
| 0.074
| 0.3351
| 318.3721
| 0.107673
| -194.267232
| -194.261748
| -194.260804
| -194.294663
| 19.052
|
InChI=1S/C4H2/c1-3-4-2/h1-2H
|
C#CC#C
| 0
| 4.425973
| 4.425973
| 0
| 38.52
| -0.2599
| -0.0214
| 0.2386
| 278.6264
| 0.037354
| -153.459846
| -153.455442
| -153.454498
| -153.482621
| 15.312
|
InChI=1S/C3HN/c1-2-3-4/h1H
|
C#CC#N
| 0
| 4.579322
| 4.579322
| 3.792
| 32.66
| -0.3102
| -0.0543
| 0.2559
| 260.1896
| 0.027259
| -169.557758
| -169.553764
| -169.55282
| -169.581024
| 12.93
|
InChI=1S/C2N2/c3-1-2-4
|
N#CC#N
| 0
| 4.73269
| 4.73269
| 0.0023
| 27.7
| -0.3696
| -0.0926
| 0.277
| 242.9308
| 0.015951
| -185.648533
| -185.644825
| -185.64388
| -185.667652
| 10.398
|
InChI=1S/C3H2O/c1-2-3-4/h1,3H
|
O=CC#C
| 68.5171
| 4.8345
| 4.51586
| 2.7824
| 31.14
| -0.2777
| -0.0735
| 0.2042
| 268.3921
| 0.037208
| -190.624631
| -190.620363
| -190.619419
| -190.650543
| 13.049
|
InChI=1S/C2HNO/c3-1-2-4/h2H
|
O=CC#N
| 67.88408
| 5.00823
| 4.66413
| 2.3112
| 26.25
| -0.3166
| -0.11
| 0.2066
| 251.0007
| 0.02654
| -206.721858
| -206.717875
| -206.716931
| -206.747625
| 11.329
|
InChI=1S/C2H2O2/c3-1-2-4/h1-2H
|
O=CC=O
| 56.25048
| 4.77441
| 4.40088
| 0.002
| 26.12
| -0.2668
| -0.1113
| 0.1555
| 266.8164
| 0.036943
| -227.798785
| -227.79457
| -227.793626
| -227.825074
| 12.147
|
InChI=1S/C4H6/c1-3-4-2/h1-2H3
|
CC#CC
| 80.28766
| 3.3688
| 3.3688
| 0
| 42.32
| -0.2412
| 0.0684
| 0.3096
| 400.2236
| 0.083896
| -155.908941
| -155.90318
| -155.902236
| -155.937641
| 17.447
|
InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3
|
CCC#C
| 27.39459
| 4.53005
| 4.08342
| 0.7067
| 40.09
| -0.2592
| 0.0566
| 0.3157
| 333.9589
| 0.084338
| -155.897345
| -155.892291
| -155.891347
| -155.924226
| 17.13
|
InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3
|
CCC#N
| 28.0016
| 4.67752
| 4.21765
| 3.9233
| 35.38
| -0.3213
| 0.034
| 0.3553
| 314.5335
| 0.07419
| -172.006141
| -172.001467
| -172.000523
| -172.032826
| 14.988
|
InChI=1S/C2H4N2/c3-1-2-4/h1,3H2
|
NCC#N
| 32.19893
| 4.76299
| 4.30696
| 4.4361
| 31.81
| -0.2683
| 0.0173
| 0.2855
| 295.6635
| 0.063305
| -188.042067
| -188.037478
| -188.036534
| -188.06863
| 14.488
|
InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2
|
OCC#C
| 35.11615
| 4.66117
| 4.22354
| 1.7211
| 33.1
| -0.2595
| 0.0277
| 0.2872
| 300.0993
| 0.060632
| -191.810916
| -191.806025
| -191.805081
| -191.837634
| 15.855
|
InChI=1S/C2H3NO/c3-1-2-4/h4H,2H2
|
OCC#N
| 35.93172
| 4.83443
| 4.37827
| 4.6788
| 28.56
| -0.3018
| 0.0022
| 0.3039
| 280.6659
| 0.050262
| -207.916786
| -207.912215
| -207.911271
| -207.943384
| 13.845
|
InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3
|
CCC=O
| 26.14564
| 4.2893
| 4.12773
| 2.6741
| 35.83
| -0.25
| -0.0205
| 0.2295
| 333.3276
| 0.084175
| -193.075202
| -193.070116
| -193.069171
| -193.102798
| 15.954
|
InChI=1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)
|
CNC=O
| 19.98749
| 6.11589
| 4.82584
| 3.7071
| 32.78
| -0.2516
| 0.0335
| 0.2851
| 279.7863
| 0.074166
| -209.144909
| -209.139976
| -209.139032
| -209.172305
| 15.058
|
InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3
|
COC=O
| 48.62351
| 4.67298
| 4.38187
| 3.92
| 29.47
| -0.2814
| 0.0074
| 0.2888
| 293.917
| 0.061327
| -229.013797
| -229.009003
| -229.008059
| -229.041086
| 13.885
|
InChI=1S/C2H4O2/c3-1-2-4/h1,4H,2H2
|
OCC=O
| 36.49282
| 4.31175
| 4.04493
| 1.7341
| 28.53
| -0.2537
| -0.0341
| 0.2196
| 303.8129
| 0.060508
| -228.992613
| -228.987769
| -228.986825
| -229.019918
| 14.78
|
InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3
|
CCCC
| 23.44662
| 3.60588
| 3.38683
| 0
| 45.71
| -0.317
| 0.0937
| 0.4107
| 426.2996
| 0.131708
| -158.340943
| -158.33517
| -158.334226
| -158.36894
| 19.668
|
InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
|
CCCO
| 26.59789
| 3.79186
| 3.53779
| 1.3402
| 38.61
| -0.2619
| 0.081
| 0.3429
| 382.8628
| 0.108241
| -194.261089
| -194.255495
| -194.254551
| -194.28893
| 18.431
|
InChI=1S/C3H8O/c1-3-4-2/h3H2,1-2H3
|
CCOC
| 28.29567
| 4.14901
| 3.88349
| 1.0363
| 39.34
| -0.2503
| 0.0925
| 0.3428
| 368.9331
| 0.107895
| -194.254127
| -194.248585
| -194.247641
| -194.281899
| 17.888
|
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
|
OCCO
| 14.79671
| 5.6956
| 4.58846
| 0.0075
| 31.42
| -0.2594
| 0.0584
| 0.3179
| 297.8398
| 0.085172
| -230.183076
| -230.177723
| -230.176779
| -230.211195
| 16.837
|
InChI=1S/C4H8/c1-4-2-3-4/h4H,2-3H2,1H3
|
CC1CC1
| 15.61472
| 6.31363
| 5.54514
| 0.1136
| 41.96
| -0.2727
| 0.1012
| 0.3738
| 298.6061
| 0.109284
| -157.116735
| -157.11209
| -157.111146
| -157.143262
| 16.49
|
InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3/t3-/m0/s1
|
CC1CO1
| 18.21931
| 6.63877
| 5.92459
| 1.812
| 35.01
| -0.2633
| 0.1052
| 0.3685
| 267.2979
| 0.085275
| -193.039603
| -193.035186
| -193.034242
| -193.065979
| 14.764
|
InChI=1S/C3H7N/c1-4-2-3-4/h2-3H2,1H3
|
CN1CC1
| 16.58914
| 7.18798
| 6.11415
| 1.1353
| 39.02
| -0.2304
| 0.0968
| 0.3271
| 270.5508
| 0.097671
| -173.147782
| -173.143343
| -173.142399
| -173.174073
| 15.298
|
InChI=1S/C3H6O/c4-3-1-2-3/h3-4H,1-2H2
|
OC1CC1
| 16.79477
| 6.71015
| 5.86781
| 1.3894
| 34.64
| -0.239
| 0.0775
| 0.3166
| 263.966
| 0.085106
| -193.034988
| -193.030356
| -193.029411
| -193.061689
| 15.679
|
InChI=1S/C4H8/c1-2-4-3-1/h1-4H2
|
C1CCC1
| 10.66107
| 10.66107
| 6.30452
| 0
| 41.83
| -0.2982
| 0.0956
| 0.3938
| 268.4432
| 0.110511
| -157.115484
| -157.111322
| -157.110378
| -157.141657
| 14.696
|
InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2
|
C1COC1
| 12.06545
| 11.77731
| 6.71997
| 1.7978
| 34.56
| -0.2424
| 0.0859
| 0.3283
| 236.9759
| 0.086675
| -193.034094
| -193.029968
| -193.029024
| -193.060777
| 12.915
|
InChI=1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3
|
CC(C)=NO
| 8.63483
| 4.11977
| 2.88825
| 0.6875
| 45.37
| -0.2392
| 0.0192
| 0.2584
| 452.5112
| 0.100501
| -248.375248
| -248.368823
| -248.367879
| -248.405354
| 21.616
|
InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H
|
N1C=CC=C1
| 9.17136
| 9.04195
| 4.5531
| 1.8689
| 43.14
| -0.2029
| 0.0499
| 0.2528
| 303.9808
| 0.082433
| -210.101789
| -210.097816
| -210.096872
| -210.12818
| 14.821
|
InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)
|
N1C=CN=C1
| 9.77329
| 9.41192
| 4.7946
| 3.6193
| 39.13
| -0.2253
| 0.0332
| 0.2585
| 283.6817
| 0.071145
| -226.160842
| -226.157088
| -226.156144
| -226.187104
| 13.371
|
InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H
|
O1C=CC=C1
| 9.50228
| 9.29497
| 4.69874
| 0.5571
| 39.2
| -0.2246
| 0.0199
| 0.2445
| 289.005
| 0.069883
| -229.969129
| -229.965414
| -229.96447
| -229.995393
| 13.358
|
InChI=1S/C3H3NO/c1-2-5-3-4-1/h1-3H
|
O1C=CN=C1
| 10.10926
| 9.69372
| 4.94857
| 1.5081
| 35.17
| -0.2509
| 0.001
| 0.2519
| 269.2444
| 0.058593
| -246.02915
| -246.025614
| -246.024669
| -246.055309
| 12.04
|
InChI=1S/C5H12/c1-5(2,3)4/h1-4H3
|
CC(C)(C)C
| 4.4178
| 4.41753
| 4.41717
| 0.0003
| 56.01
| -0.3145
| 0.0737
| 0.3882
| 486.2719
| 0.158836
| -197.632222
| -197.625241
| -197.624297
| -197.661411
| 26.084
|
InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3
|
CC(C)(C)O
| 4.69474
| 4.66938
| 4.47909
| 1.384
| 49.04
| -0.2601
| 0.0664
| 0.3265
| 449.0573
| 0.134977
| -233.560626
| -233.553779
| -233.552834
| -233.589759
| 25.128
|
InChI=1S/C4H4O/c1-3-4(2)5/h1H,2H3
|
CC(=O)C#C
| 10.21876
| 4.04324
| 2.94978
| 2.8579
| 42.02
| -0.2654
| -0.0575
| 0.2079
| 416.7799
| 0.065175
| -229.927277
| -229.921622
| -229.920677
| -229.955843
| 18.723
|
InChI=1S/C3H3NO/c1-3(5)2-4/h1H3
|
CC(=O)C#N
| 10.16063
| 4.15847
| 3.0056
| 3.3351
| 37.08
| -0.3007
| -0.0889
| 0.2118
| 397.7757
| 0.05451
| -246.027383
| -246.022024
| -246.02108
| -246.055769
| 16.963
|
InChI=1S/C2H3N3/c3-1-2(4)5/h(H3,4,5)
|
NC(=N)C#N
| 10.68423
| 4.3198
| 3.07993
| 5.1815
| 38.31
| -0.2739
| -0.0438
| 0.2301
| 384.5574
| 0.056619
| -242.19573
| -242.190591
| -242.189646
| -242.223513
| 17.465
|
InChI=1S/C3H3NO/c1-2-3(4)5/h1H,(H2,4,5)
|
NC(=O)C#C
| 11.40916
| 4.14704
| 3.0415
| 3.7167
| 38.29
| -0.2629
| -0.0277
| 0.2352
| 390.4619
| 0.054731
| -245.997884
| -245.992256
| -245.991312
| -246.026404
| 18.527
|
InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3
|
CC(=O)C=O
| 9.08854
| 4.42607
| 3.03169
| 0.9461
| 36.51
| -0.2538
| -0.0964
| 0.1574
| 399.222
| 0.064992
| -267.10335
| -267.097658
| -267.096714
| -267.132534
| 17.806
|
InChI=1S/C2H4N2O/c3-2(4)1-5/h1H,(H3,3,4)
|
NC(=N)C=O
| 10.08927
| 4.54115
| 3.13487
| 2.7707
| 38.09
| -0.2561
| -0.064
| 0.192
| 384.4827
| 0.067668
| -263.278851
| -263.273589
| -263.272645
| -263.306835
| 17.972
|
InChI=1S/C2H3NO2/c3-2(5)1-4/h1H,(H2,3,5)
|
NC(=O)C=O
| 10.84211
| 4.27948
| 3.06837
| 5.1668
| 33.39
| -0.2533
| -0.0763
| 0.177
| 381.9882
| 0.054577
| -283.16874
| -283.163262
| -283.162318
| -283.197298
| 17.525
|
InChI=1S/C5H8/c1-4-5(2)3/h1,5H,2-3H3
|
CC(C)C#C
| 7.92874
| 3.8272
| 2.82581
| 0.6578
| 51.2
| -0.2589
| 0.0571
| 0.316
| 481.9854
| 0.112471
| -195.186772
| -195.180446
| -195.179502
| -195.215658
| 22.569
|
InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3
|
CC(C)C#N
| 7.90009
| 3.95466
| 2.88643
| 3.9512
| 46.23
| -0.318
| 0.0365
| 0.3545
| 460.694
| 0.102281
| -211.295796
| -211.289821
| -211.288877
| -211.324525
| 20.467
|
InChI=1S/C3H6N2/c1-3(5)2-4/h3H,5H2,1H3/t3-/m1/s1
|
CC(N)C#N
| 8.30095
| 3.97615
| 2.93764
| 2.7429
| 42.87
| -0.2704
| 0.0278
| 0.2983
| 440.0738
| 0.091554
| -227.338075
| -227.332253
| -227.331309
| -227.366638
| 19.946
|
InChI=1S/C4H6O/c1-3-4(2)5/h1,4-5H,2H3/t4-/m1/s1
|
CC(O)C#C
| 8.55919
| 3.89952
| 2.91869
| 1.3582
| 44.03
| -0.2665
| 0.0336
| 0.3001
| 444.6452
| 0.088908
| -231.108368
| -231.102292
| -231.101348
| -231.137061
| 21.306
|
InChI=1S/C3H5NO/c1-3(5)2-4/h3,5H,1H3/t3-/m1/s1
|
CC(O)C#N
| 8.55908
| 4.01671
| 2.97882
| 3.269
| 39.28
| -0.3051
| 0.0115
| 0.3166
| 424.3395
| 0.078602
| -247.214861
| -247.209162
| -247.208218
| -247.243338
| 19.252
|
InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3
|
CC(C)C=O
| 7.66289
| 3.70925
| 2.79937
| 2.6921
| 46.58
| -0.2469
| -0.0188
| 0.2281
| 482.0475
| 0.112328
| -232.364952
| -232.358577
| -232.357633
| -232.394589
| 21.434
|
InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m1/s1
|
CC(O)C=O
| 8.31096
| 4.07963
| 2.92918
| 2.8354
| 39.16
| -0.255
| -0.0279
| 0.2271
| 432.1489
| 0.088443
| -268.287661
| -268.281505
| -268.280561
| -268.316982
| 20.344
|
InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3
|
CN(C)C=O
| 8.9331
| 4.19405
| 2.96046
| 3.7163
| 44.42
| -0.2424
| 0.0327
| 0.2751
| 441.85
| 0.10227
| -248.430371
| -248.424309
| -248.423365
| -248.459383
| 19.918
|
InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3
|
CC(=O)CO
| 10.13982
| 3.81346
| 2.86965
| 2.9514
| 39.33
| -0.2699
| -0.0262
| 0.2437
| 440.1727
| 0.088924
| -268.301176
| -268.295084
| -268.29414
| -268.331307
| 19.824
|
InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3
|
CCC(C)=O
| 9.55216
| 3.57844
| 2.7341
| 2.6168
| 46.19
| -0.2423
| -0.0072
| 0.2351
| 489.8518
| 0.112006
| -232.377706
| -232.371073
| -232.370129
| -232.408256
| 21.716
|
InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)
|
CCC(N)=O
| 9.78802
| 3.78441
| 2.84416
| 3.499
| 42.54
| -0.2438
| 0.0355
| 0.2793
| 457.447
| 0.101847
| -248.448467
| -248.441988
| -248.441044
| -248.478935
| 21.374
|
InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)
|
CNC(C)=O
| 10.01185
| 3.84195
| 2.87635
| 3.5402
| 43.61
| -0.2418
| 0.0387
| 0.2805
| 458.9803
| 0.101735
| -248.443503
| -248.436899
| -248.435955
| -248.474272
| 20.967
|
InChI=1S/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5)
|
CNC(N)=O
| 10.44045
| 4.04692
| 2.98547
| 3.5648
| 39.51
| -0.2436
| 0.0599
| 0.3034
| 428.404
| 0.091713
| -264.504487
| -264.498452
| -264.497508
| -264.533633
| 20.274
|
InChI=1S/C3H7NO/c1-3(4)5-2/h4H,1-2H3
|
COC(C)=N
| 9.69683
| 4.1533
| 3.01703
| 1.1876
| 43.57
| -0.2595
| 0.0352
| 0.2948
| 443.1687
| 0.102062
| -248.416462
| -248.410358
| -248.409414
| -248.445651
| 20.256
|
InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3
|
COC(C)=O
| 10.20392
| 4.16834
| 3.07281
| 1.7569
| 39.33
| -0.2685
| 0.0174
| 0.2859
| 427.6606
| 0.089436
| -268.32127
| -268.315051
| -268.314106
| -268.351214
| 19.501
|
InChI=1S/C2H5NO2/c1-5-2(3)4/h1H3,(H2,3,4)
|
COC(N)=O
| 10.68182
| 4.39532
| 3.17969
| 2.329
| 35.5
| -0.2669
| 0.0575
| 0.3244
| 398.5908
| 0.079271
| -284.385189
| -284.379361
| -284.378417
| -284.414085
| 19.084
|
InChI=1S/C2H5NO2/c3-2(5)1-4/h4H,1H2,(H2,3,5)
|
NC(=O)CO
| 10.20696
| 3.93135
| 2.9219
| 4.5676
| 35.87
| -0.246
| 0.0273
| 0.2733
| 418.5967
| 0.078222
| -284.360325
| -284.354148
| -284.353204
| -284.390143
| 20.089
|
InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)
|
[NH3+]CC([O-])=O
| 10.14389
| 4.0714
| 3.02223
| 5.3004
| 35.19
| -0.2527
| 0.0208
| 0.2735
| 408.0279
| 0.080317
| -284.372483
| -284.367172
| -284.366228
| -284.40095
| 17.931
|
InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3
|
CC(C)CO
| 7.57282
| 3.5255
| 2.65861
| 1.3149
| 49.26
| -0.2629
| 0.0789
| 0.3418
| 516.4357
| 0.136209
| -233.551389
| -233.544542
| -233.543598
| -233.581067
| 23.924
|
InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m1/s1
|
CC(O)CO
| 6.6508
| 4.19317
| 3.39441
| 2.2854
| 42.01
| -0.2597
| 0.0631
| 0.3228
| 438.3028
| 0.11345
| -269.479234
| -269.472993
| -269.472049
| -269.508213
| 22.072
|
InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3
|
CCC(C)C
| 7.26511
| 3.32874
| 2.54491
| 0.0618
| 56.26
| -0.3085
| 0.085
| 0.3934
| 565.8412
| 0.159632
| -197.629387
| -197.622325
| -197.621381
| -197.659365
| 25.169
|
InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m1/s1
|
CCC(C)O
| 8.11598
| 3.43678
| 2.66869
| 1.3894
| 49.45
| -0.2617
| 0.0733
| 0.335
| 521.8605
| 0.136091
| -233.555951
| -233.549143
| -233.548199
| -233.585602
| 23.99
|
InChI=1S/C4H10O/c1-4(2)5-3/h4H,1-3H3
|
COC(C)C
| 7.55335
| 3.78323
| 2.80566
| 1.0758
| 49.8
| -0.2476
| 0.086
| 0.3336
| 507.9614
| 0.135681
| -233.545899
| -233.539034
| -233.53809
| -233.57582
| 23.573
|
InChI=1S/C5H10/c1-5(2)3-4-5/h3-4H2,1-2H3
|
CC1(C)CC1
| 6.14183
| 5.17679
| 3.79297
| 0.1068
| 52.92
| -0.2633
| 0.0893
| 0.3526
| 439.1643
| 0.137025
| -196.409349
| -196.403398
| -196.402453
| -196.437676
| 22.258
|
InChI=1S/C4H8O/c1-4(2)3-5-4/h3H2,1-2H3
|
CC1(C)CO1
| 6.49534
| 5.52329
| 3.9108
| 1.8235
| 45.7
| -0.2596
| 0.091
| 0.3505
| 405.521
| 0.112851
| -232.335768
| -232.329981
| -232.329037
| -232.364091
| 20.719
|
InChI=1S/C4H8O/c1-4(5)2-3-4/h5H,2-3H2,1H3
|
CC1(O)CC1
| 6.57648
| 5.31603
| 3.98453
| 1.3822
| 45.85
| -0.2494
| 0.0776
| 0.327
| 401.4888
| 0.113237
| -232.33341
| -232.327734
| -232.32679
| -232.36147
| 21.17
|
InChI=1S/C3H5NO/c4-3-1-2-5-3/h4H,1-2H2
|
N=C1CCO1
| 12.18399
| 5.1384
| 3.78868
| 2.5732
| 40.19
| -0.263
| 0.0277
| 0.2907
| 352.0378
| 0.080558
| -247.201165
| -247.196699
| -247.195755
| -247.22841
| 15.51
|
InChI=1S/C4H6O/c5-4-2-1-3-4/h1-3H2
|
O=C1CCC1
| 10.79571
| 4.78732
| 3.54292
| 2.7119
| 42.77
| -0.2415
| -0.0194
| 0.2222
| 379.6371
| 0.090544
| -231.15578
| -231.150804
| -231.149859
| -231.184401
| 17.076
|
InChI=1S/C3H5NO/c5-3-1-2-4-3/h1-2H2,(H,4,5)
|
O=C1CCN1
| 12.23436
| 4.97895
| 3.70561
| 3.6671
| 39.73
| -0.25
| 0.038
| 0.288
| 355.0934
| 0.080442
| -247.225618
| -247.220897
| -247.219953
| -247.253218
| 16.1
|
InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2
|
O=C1CCO1
| 12.44643
| 5.23328
| 3.86599
| 3.9339
| 35.4
| -0.2788
| 0.0089
| 0.2878
| 336.0792
| 0.068574
| -267.106213
| -267.101929
| -267.100985
| -267.13332
| 14.483
|
InChI=1S/C3H5NO/c5-3-1-4-2-3/h4H,1-2H2
|
O=C1CNC1
| 11.54185
| 4.90368
| 3.63309
| 2.5257
| 39.34
| -0.2437
| -0.0258
| 0.2179
| 359.152
| 0.07965
| -247.190194
| -247.185543
| -247.184599
| -247.217688
| 16.083
|
InChI=1S/C3H4O2/c4-3-1-5-2-3/h1-2H2
|
O=C1COC1
| 12.18264
| 4.94228
| 3.68162
| 0.8477
| 35.94
| -0.2647
| -0.0352
| 0.2295
| 344.5473
| 0.066989
| -267.068488
| -267.063976
| -267.063032
| -267.095887
| 15.115
|
InChI=1S/C5H10/c1-5-3-2-4-5/h5H,2-4H2,1H3
|
CC1CCC1
| 9.63416
| 4.10254
| 3.28665
| 0.095
| 52.94
| -0.2896
| 0.0927
| 0.3823
| 455.0215
| 0.138424
| -196.407957
| -196.40245
| -196.401505
| -196.436159
| 20.299
|
InChI=1S/C4H8O/c1-4-2-3-5-4/h4H,2-3H2,1H3/t4-/m0/s1
|
CC1CCO1
| 9.93129
| 4.56362
| 3.63704
| 1.6826
| 45.72
| -0.241
| 0.0915
| 0.3325
| 407.6909
| 0.11459
| -232.33123
| -232.325877
| -232.324933
| -232.359589
| 18.582
|
InChI=1S/C4H8O/c1-4-2-5-3-4/h4H,2-3H2,1H3
|
CC1COC1
| 10.13697
| 4.32512
| 3.50912
| 1.8995
| 45.45
| -0.2419
| 0.0814
| 0.3233
| 414.1575
| 0.114694
| -232.325947
| -232.320548
| -232.319604
| -232.354576
| 18.443
|
InChI=1S/C4H8O/c5-4-2-1-3-4/h4-5H,1-3H2
|
OC1CCC1
| 10.09703
| 4.26865
| 3.40487
| 1.4604
| 45.55
| -0.256
| 0.0801
| 0.3361
| 413.9118
| 0.115063
| -232.333258
| -232.328097
| -232.327153
| -232.361103
| 19.023
|
InChI=1S/C3H6O2/c4-3-1-5-2-3/h3-4H,1-2H2
|
OC1COC1
| 10.85394
| 4.52867
| 3.62328
| 2.4158
| 38.58
| -0.2465
| 0.0604
| 0.3069
| 374.4087
| 0.091005
| -268.248371
| -268.243234
| -268.24229
| -268.276572
| 17.344
|
InChI=1S/C5H10/c1-4-3-5(4)2/h4-5H,3H2,1-2H3/t4-,5+
|
CC1CC1C
| 7.14221
| 4.37083
| 3.30265
| 0.1023
| 52.92
| -0.2632
| 0.094
| 0.3573
| 465.3301
| 0.137341
| -196.406419
| -196.40034
| -196.399396
| -196.435152
| 22.005
|
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