Molecular Properties | |
SMILES: | CC(=O)c1cc(C#N)c(SCC(=O)OC(C)(C)C)nc1C |
MW: | 306.1 |
Fraction sp3: | 0.47 |
HBA: | 6 |
HBD: | 0 |
Rotatable Bonds: | 4 |
TPSA: | 80.05 |
cLogP: | 2.9 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-8540364594 |
MolPort: | MolPort-002-307-344 |
Carboxylic acid esters
Ketone
Ester
MAR-TRE-6c5ef77a-48
0.661
MAR-TRE-6c5ef77a-31
0.650
MAR-TRE-14ce9fd6-70
0.578
MAR-TRE-14ce9fd6-86
0.562
MAR-TRE-a3327163-1
0.534
MAR-TRE-6c5ef77a-89
0.517
MAR-TRE-6c5ef77a-68
0.506
MAR-TRE-0fda4e82-31
0.506
MAR-TRE-0fda4e82-12
0.486
MAR-TRE-a3327163-10
0.355
MAR-TRE-0fda4e82-19
0.347
MAR-TRE-1c920f6f-17
0.337
MAR-TRE-1c920f6f-56
0.329
MAR-TRE-1c920f6f-15
0.329
MAR-TRE-a3327163-82
0.329
MAR-TRE-1c920f6f-13
0.325
MAR-TRE-a3327163-21
0.325
MAR-TRE-a3327163-24
0.324
MAR-TRE-1c920f6f-96
0.322
MAR-TRE-a3327163-37
0.319
MAR-TRE-6c5ef77a-5
0.313
MAR-TRE-0fda4e82-21
0.310
MAR-TRE-0fda4e82-22
0.310
MAR-TRE-a3327163-25
0.304
MAR-TRE-0fda4e82-13
0.302
MAR-TRE-0fda4e82-84
0.302
MAR-TRE-0fda4e82-30
0.301
MAR-TRE-0fda4e82-82
0.301
MAR-TRE-1c920f6f-25
0.300
MAR-TRE-6c5ef77a-9
0.294
MAR-TRE-6c5ef77a-27
0.292
MAR-TRE-1c920f6f-11
0.292
MAR-TRE-6c5ef77a-18
0.291
MAR-TRE-a3327163-8
0.287
MAR-TRE-14ce9fd6-65
0.286
MAR-TRE-6c5ef77a-93
0.282
MAR-TRE-14ce9fd6-2
0.282
MAR-TRE-a3327163-6
0.277
MAR-TRE-1c920f6f-81
0.276
MAR-TRE-1c920f6f-100
0.273
MAR-TRE-0fda4e82-8
0.272
MAR-TRE-1c920f6f-38
0.272
MAR-TRE-14ce9fd6-19
0.272
MAR-TRE-14ce9fd6-50
0.272
MAR-TRE-14ce9fd6-76
0.272
MAR-TRE-1c920f6f-94
0.271
MAR-TRE-0fda4e82-6
0.271
MAR-TRE-14ce9fd6-20
0.268
MAR-TRE-14ce9fd6-15
0.267
MAR-TRE-0fda4e82-59
0.266
MAR-TRE-a3327163-5
0.266
NIC-UNK-64545e17-1
0.266
MAR-TRE-4f781e27-98
0.263
MAR-TRE-14ce9fd6-4
0.263
MAR-TRE-14ce9fd6-22
0.262
MAR-TRE-a3327163-80
0.261
MAR-TRE-1c920f6f-16
0.259
MAR-TRE-1c920f6f-10
0.259
MAR-TRE-14ce9fd6-43
0.258
MAR-TRE-0fda4e82-53
0.258
MAR-TRE-1c920f6f-1
0.258
MAR-TRE-0fda4e82-68
0.258
MAR-TRE-a3327163-7
0.256
MAR-TRE-6c5ef77a-49
0.256
MAR-TRE-1c920f6f-29
0.256
MAR-TRE-6c5ef77a-14
0.256
MAR-TRE-0fda4e82-36
0.255
MAR-TRE-a3327163-11
0.253
AAR-RCN-8752a6eb-1
0.250
MAR-TRE-1c920f6f-26
0.250
MAR-TRE-f5c2d31c-65
0.250
MAR-TRE-6c5ef77a-26
0.247
MAR-TRE-a3327163-60
0.247
MAR-TRE-6c5ef77a-28
0.245
MAR-TRE-6c5ef77a-58
0.245
MAR-TRE-d0525fbf-93
0.245
MAR-TRE-6c5ef77a-67
0.244
MAR-TRE-a3327163-88
0.244
MAR-TRE-6c5ef77a-55
0.242
MAR-TRE-0fda4e82-42
0.242
MAR-TRE-14ce9fd6-27
0.242
MAR-TRE-0fda4e82-76
0.242
MAR-TRE-1c920f6f-20
0.242
MAR-TRE-1c920f6f-53
0.241
MAR-TRE-6c5ef77a-10
0.241
MAR-TRE-6c5ef77a-100
0.241
MAR-TRE-6c5ef77a-32
0.240
MAR-TRE-a3327163-30
0.240
MAR-TRE-6c5ef77a-29
0.240
MAR-TRE-6c5ef77a-33
0.239
MAR-TRE-6c5ef77a-64
0.239
MAR-TRE-6c5ef77a-1
0.239
MAR-TRE-a3327163-29
0.239
MAR-TRE-6c5ef77a-7
0.237
MAR-TRE-a3327163-18
0.237
MAR-TRE-a3327163-12
0.237
MAR-TRE-0fda4e82-79
0.236
MAR-TRE-14ce9fd6-48
0.236
MAR-TRE-a3327163-20
0.236
JAN-GHE-fd8d85a5-7
0.235