Molecular Properties | |
SMILES: | CCOC(=O)CSc1nc2c(cc1C#N)CCCC2 |
MW: | 276.09 |
Fraction sp3: | 0.5 |
HBA: | 5 |
HBD: | 0 |
Rotatable Bonds: | 4 |
TPSA: | 62.98 |
cLogP: | 2.49 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-5740732648 |
MolPort: | MolPort-001-968-447 |
Carboxylic acid esters
aliphatic ester, not lactones
Ester
MAR-TRE-1c920f6f-15
0.903
MAR-TRE-1c920f6f-25
0.703
MAR-TRE-14ce9fd6-20
0.703
MAR-TRE-14ce9fd6-19
0.688
MAR-TRE-1c920f6f-56
0.662
MAR-TRE-14ce9fd6-22
0.632
MAR-TRE-1c920f6f-11
0.600
MAR-TRE-1c920f6f-38
0.588
MAR-TRE-14ce9fd6-81
0.580
MAR-TRE-14ce9fd6-11
0.569
MAR-TRE-0fda4e82-36
0.561
MAR-TRE-0fda4e82-13
0.560
MAR-TRE-14ce9fd6-96
0.559
MAR-TRE-14ce9fd6-79
0.551
MAR-TRE-14ce9fd6-7
0.549
MAR-TRE-14ce9fd6-76
0.543
MAR-TRE-1c920f6f-1
0.530
MAR-TRE-14ce9fd6-14
0.506
MAR-TRE-1c920f6f-58
0.506
MAR-TRE-14ce9fd6-6
0.500
MAR-TRE-14ce9fd6-80
0.479
MAR-TRE-1c920f6f-19
0.477
MAR-TRE-0fda4e82-68
0.477
MAR-TRE-14ce9fd6-5
0.467
MAR-TRE-14ce9fd6-91
0.464
MAR-TRE-14ce9fd6-92
0.458
MAR-TRE-14ce9fd6-75
0.452
MAR-TRE-14ce9fd6-12
0.450
MAR-TRE-0fda4e82-6
0.449
MAR-TRE-14ce9fd6-93
0.437
MAR-TRE-1c920f6f-68
0.436
MAR-TRE-14ce9fd6-46
0.430
MAR-TRE-14ce9fd6-42
0.429
MAR-TRE-1c920f6f-13
0.420
MAR-TRE-14ce9fd6-18
0.412
MAR-TRE-14ce9fd6-90
0.402
MAR-TRE-6c5ef77a-27
0.379
MAR-TRE-1c920f6f-96
0.379
MAR-TRE-14ce9fd6-40
0.367
MAR-TRE-1c920f6f-16
0.366
MAR-TRE-6c5ef77a-71
0.337
MAR-TRE-a3327163-6
0.337
MAR-TRE-14ce9fd6-15
0.326
MAR-TRE-a3327163-21
0.321
MAR-TRE-1c920f6f-81
0.318
MAR-TRE-6c5ef77a-10
0.317
MAR-TRE-6c5ef77a-31
0.316
MAR-TRE-a3327163-37
0.315
MAR-TRE-a3327163-5
0.305
MAR-TRE-6c5ef77a-48
0.304
MAR-TRE-a3327163-24
0.301
MAR-TRE-a3327163-25
0.301
MAR-TRE-a3327163-10
0.301
MAR-TRE-0fda4e82-30
0.299
MAR-TRE-6c5ef77a-5
0.295
MAR-TRE-0fda4e82-46
0.295
MAR-TRE-a3327163-8
0.286
MAR-TRE-a3327163-82
0.283
MAR-TRE-14ce9fd6-86
0.280
MAR-TRE-6c5ef77a-37
0.278
MAR-TRE-14ce9fd6-70
0.277
MAR-TRE-14ce9fd6-4
0.277
MAR-TRE-6c5ef77a-18
0.274
MAR-TRE-1c920f6f-10
0.273
MAR-TRE-1c920f6f-85
0.272
MAR-TRE-0fda4e82-8
0.271
MAR-TRE-0fda4e82-82
0.270
MAR-TRE-1c920f6f-94
0.270
MAR-TRE-6c5ef77a-76
0.267
MAR-TRE-1c920f6f-95
0.263
MAR-TRE-1c920f6f-82
0.263
MAR-TRE-6c5ef77a-68
0.260
MAR-TRE-0fda4e82-31
0.260
MAR-TRE-0fda4e82-19
0.259
MAR-TRE-a3327163-1
0.258
MAR-TRE-1c920f6f-100
0.258
MAR-TRE-0fda4e82-72
0.258
MAR-TRE-6c5ef77a-8
0.256
MAR-TRE-14ce9fd6-50
0.256
MAR-TRE-1c920f6f-29
0.256
MAR-TRE-1c920f6f-20
0.255
MAR-TRE-0fda4e82-42
0.255
MAR-TRE-14ce9fd6-65
0.253
MAR-TRE-a3327163-11
0.253
MAR-TRE-a3327163-29
0.253
MAR-TRE-6c5ef77a-64
0.253
MAR-TRE-6c5ef77a-9
0.250
MAR-TRE-0fda4e82-12
0.250
MAR-TRE-a3327163-71
0.250
MAR-TRE-6c5ef77a-26
0.247
MAR-TRE-a3327163-80
0.247
MAR-TRE-6c5ef77a-89
0.247
MAR-TRE-0fda4e82-53
0.245
MAR-TRE-d0525fbf-93
0.245
MAR-TRE-a3327163-88
0.245
MAR-TRE-0fda4e82-84
0.245
MAR-TRE-6c5ef77a-14
0.242
MAR-TRE-fd17a9b8-23
0.242
MAR-TRE-1c920f6f-53
0.242
MAR-TRE-a3327163-7
0.241