Molecular Properties | |
SMILES: | Cc1cc(C)c(C#N)c(SCC(=O)OC(C)C)n1 |
MW: | 264.09 |
Fraction sp3: | 0.46 |
HBA: | 5 |
HBD: | 0 |
Rotatable Bonds: | 4 |
TPSA: | 62.98 |
cLogP: | 2.61 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-2314174147 |
MolPort: | MolPort-001-900-098 |
Carboxylic acid esters
Ester
MAR-TRE-a3327163-25
0.650
MAR-TRE-6c5ef77a-5
0.641
MAR-TRE-0fda4e82-30
0.625
MAR-TRE-a3327163-8
0.597
MAR-TRE-1c920f6f-81
0.574
MAR-TRE-a3327163-6
0.569
MAR-TRE-a3327163-11
0.538
MAR-TRE-1c920f6f-94
0.529
MAR-TRE-1c920f6f-29
0.507
MAR-TRE-1c920f6f-53
0.507
MAR-TRE-a3327163-29
0.500
MAR-TRE-a3327163-88
0.500
MAR-TRE-a3327163-80
0.486
MAR-TRE-1c920f6f-100
0.479
MAR-TRE-14ce9fd6-50
0.478
MAR-TRE-1c920f6f-20
0.473
MAR-TRE-1c920f6f-95
0.461
MAR-TRE-1c920f6f-56
0.453
MAR-TRE-14ce9fd6-77
0.441
MAR-TRE-a3327163-41
0.423
MAR-TRE-1c920f6f-70
0.405
MAR-TRE-14ce9fd6-57
0.403
MAR-TRE-6c5ef77a-15
0.403
MAR-TRE-6c5ef77a-18
0.400
MAR-TRE-a3327163-60
0.394
MAR-TRE-14ce9fd6-23
0.382
MAR-TRE-0fda4e82-19
0.368
MAR-TRE-6c5ef77a-9
0.359
MAR-TRE-a3327163-10
0.356
MAR-TRE-0fda4e82-69
0.338
MAR-TRE-a3327163-18
0.333
MAR-TRE-14ce9fd6-53
0.333
MAR-TRE-6c5ef77a-28
0.329
MAR-TRE-0fda4e82-8
0.329
MAR-TRE-0fda4e82-42
0.326
MAR-TRE-6c5ef77a-71
0.325
MAR-TRE-a3327163-24
0.323
MAR-TRE-6c5ef77a-32
0.322
MAR-TRE-a3327163-30
0.322
MAR-TRE-6c5ef77a-29
0.322
MAR-TRE-1c920f6f-17
0.321
MAR-TRE-a3327163-37
0.318
MAR-TRE-1c920f6f-15
0.313
MAR-TRE-6c5ef77a-17
0.311
MAR-TRE-0fda4e82-53
0.311
MAR-TRE-0fda4e82-22
0.309
MAR-TRE-0fda4e82-21
0.309
MAR-TRE-1c920f6f-96
0.306
MAR-TRE-6c5ef77a-48
0.306
MAR-TRE-6c5ef77a-31
0.301
MAR-TRE-a3327163-79
0.301
MAR-TRE-a3327163-72
0.301
MAR-TRE-0fda4e82-6
0.300
NIC-UNK-64545e17-1
0.297
MAR-TRE-14ce9fd6-70
0.293
MAR-TRE-1c920f6f-14
0.291
MAR-TRE-6c5ef77a-60
0.290
MAR-TRE-a3327163-7
0.288
MAR-TRE-6c5ef77a-68
0.287
MAR-TRE-0fda4e82-13
0.286
MAR-TRE-6c5ef77a-10
0.286
MAR-TRE-0fda4e82-82
0.284
MAR-TRE-a3327163-82
0.282
MAR-TRE-1c920f6f-25
0.282
MAR-TRE-0fda4e82-23
0.280
MAR-TRE-14ce9fd6-2
0.280
LON-WEI-4d77710c-73
0.280
LON-WEI-5e7d1b3e-73
0.280
MAR-TRE-0fda4e82-59
0.278
MAR-TRE-1c920f6f-13
0.277
MAR-TRE-14ce9fd6-4
0.276
MAR-TRE-1c920f6f-11
0.276
MAR-TRE-6c5ef77a-27
0.276
MAR-TRE-6c5ef77a-23
0.273
MAR-TRE-1c920f6f-30
0.273
MAT-POS-b5746674-125
0.269
MAR-TRE-1c920f6f-38
0.269
MAR-TRE-14ce9fd6-19
0.269
MAR-TRE-a3327163-12
0.268
MAR-TRE-6c5ef77a-14
0.267
MAR-TRE-6c5ef77a-7
0.267
MAR-TRE-14ce9fd6-65
0.267
MAR-TRE-14ce9fd6-20
0.266
MAR-TRE-6c5ef77a-93
0.265
MAR-TRE-6c5ef77a-94
0.263
MAR-TRE-14ce9fd6-86
0.263
MAR-TRE-0fda4e82-12
0.262
MAR-TRE-6c5ef77a-37
0.262
MAR-TRE-14ce9fd6-22
0.259
MAR-TRE-a3327163-17
0.259
MAR-TRE-6c5ef77a-96
0.258
MAR-TRE-a3327163-76
0.258
MAR-TRE-a3327163-1
0.256
MAR-TRE-f5c2d31c-6
0.256
MAR-TRE-6c5ef77a-47
0.256
MAR-TRE-0fda4e82-68
0.255
MAR-TRE-14ce9fd6-76
0.253
MAR-TRE-14ce9fd6-27
0.253
MAR-TRE-0fda4e82-60
0.253
MAR-TRE-1c920f6f-58
0.253