Molecular Properties | |
SMILES: | Cc1cc(C)c(C#N)c(SCC(=O)OCc2ccccc2)n1 |
MW: | 312.09 |
Fraction sp3: | 0.24 |
HBA: | 5 |
HBD: | 0 |
Rotatable Bonds: | 5 |
TPSA: | 62.98 |
cLogP: | 3.41 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-3470487254 |
MolPort: | MolPort-000-919-032 |
Carboxylic acid esters
aliphatic ester, not lactones
Ester
MAR-TRE-1c920f6f-96
0.600
MAR-TRE-a3327163-21
0.574
MAR-TRE-a3327163-25
0.565
MAR-TRE-0fda4e82-30
0.562
MAR-TRE-a3327163-8
0.521
MAR-TRE-a3327163-6
0.521
MAR-TRE-a3327163-11
0.514
MAR-TRE-1c920f6f-53
0.507
MAR-TRE-a3327163-76
0.494
MAR-TRE-1c920f6f-94
0.487
MAR-TRE-a3327163-29
0.481
MAR-TRE-14ce9fd6-50
0.479
MAR-TRE-1c920f6f-29
0.468
MAR-TRE-a3327163-88
0.463
MAR-TRE-1c920f6f-20
0.457
MAR-TRE-1c920f6f-95
0.446
MAR-TRE-1c920f6f-100
0.444
MAR-TRE-a3327163-80
0.432
MAR-TRE-1c920f6f-70
0.429
MAR-TRE-14ce9fd6-77
0.427
MAR-TRE-a3327163-30
0.425
MAR-TRE-a3327163-41
0.410
MAR-TRE-14ce9fd6-57
0.392
MAR-TRE-6c5ef77a-5
0.390
MAR-TRE-6c5ef77a-18
0.390
MAR-TRE-1c920f6f-14
0.388
MAR-TRE-14ce9fd6-23
0.373
LON-WEI-4d77710c-73
0.362
LON-WEI-5e7d1b3e-73
0.362
MAR-TRE-a3327163-72
0.360
MAR-TRE-a3327163-18
0.359
MAR-TRE-a3327163-10
0.350
MAR-TRE-0fda4e82-6
0.345
MAR-TRE-6c5ef77a-9
0.337
MAR-TRE-0fda4e82-69
0.333
MAR-TRE-a3327163-60
0.329
MAR-TRE-0fda4e82-19
0.325
UNK-CYC-68f84b31-6
0.324
MAR-TRE-6c5ef77a-17
0.323
MAR-TRE-0fda4e82-53
0.323
MAR-TRE-0fda4e82-42
0.323
MAR-TRE-a3327163-24
0.319
MAR-TRE-6c5ef77a-32
0.319
MAR-TRE-1c920f6f-17
0.318
MAR-TRE-a3327163-37
0.315
MAR-TRE-8a25d817-83
0.313
MAR-TRE-14ce9fd6-53
0.313
MAR-TRE-6c5ef77a-28
0.312
MAR-TRE-0fda4e82-8
0.312
MAR-TRE-1c920f6f-15
0.311
MAR-TRE-6c5ef77a-29
0.305
MAK-UNK-be3f299e-2
0.304
MAR-TRE-a3327163-36
0.301
MAR-TRE-a3327163-79
0.300
MAR-TRE-6c5ef77a-47
0.298
MAR-TRE-f5c2d31c-6
0.298
MAR-TRE-0fda4e82-23
0.295
UNK-CYC-68f84b31-75
0.294
UNK-CYC-68f84b31-52
0.290
MAR-TRE-0fda4e82-22
0.289
MAR-TRE-0fda4e82-21
0.289
MAR-TRE-a3327163-17
0.289
MAR-TRE-0fda4e82-24
0.289
BEN-DND-09b88bf4-7
0.289
UNK-CYC-68f84b31-36
0.286
MAR-TRE-6c5ef77a-7
0.284
MAR-TRE-14ce9fd6-65
0.284
MAT-POS-162a9720-7
0.284
MAK-UNK-f983951f-5
0.280
MAR-TRE-a3327163-38
0.278
MAR-TRE-0fda4e82-59
0.278
MAR-TRE-6c5ef77a-71
0.276
MAR-TRE-6c5ef77a-74
0.275
ALP-POS-88a7a97e-44
0.274
MAK-UNK-f983951f-13
0.274
MAR-TRE-6c5ef77a-68
0.274
EDJ-MED-c40d95bc-1
0.274
MAR-TRE-6c5ef77a-60
0.273
MAR-TRE-0fda4e82-84
0.272
MAR-TRE-6c5ef77a-48
0.272
MAR-TRE-6c5ef77a-10
0.271
MAR-TRE-0fda4e82-82
0.270
MAR-TRE-a3327163-82
0.269
MAR-TRE-6c5ef77a-31
0.268
MAR-TRE-0fda4e82-60
0.268
MAR-TRE-a3327163-15
0.267
MAR-TRE-0fda4e82-1
0.266
MAR-TRE-a3327163-5
0.265
MAR-TRE-6c5ef77a-94
0.265
NIC-UNK-64545e17-1
0.265
MAR-TRE-6c5ef77a-37
0.264
MAR-TRE-0fda4e82-40
0.264
MAR-TRE-14ce9fd6-48
0.264
DRA-CSI-47e38074-4
0.262
MAR-TRE-0fda4e82-63
0.260
MAR-TRE-6c5ef77a-2
0.258
MAR-TRE-a3327163-7
0.256
MAR-TRE-6c5ef77a-14
0.255
MAR-TRE-1c920f6f-56
0.255
MAT-POS-b5746674-123
0.255