Molecular Properties | |
SMILES: | CCOC(=O)CSc1ncc2c(c1C#N)CCC2 |
MW: | 262.08 |
Fraction sp3: | 0.46 |
HBA: | 5 |
HBD: | 0 |
Rotatable Bonds: | 4 |
TPSA: | 62.98 |
cLogP: | 2.1 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-4712848898 |
MolPort: | MolPort-002-103-338 |
Carboxylic acid esters
aliphatic ester, not lactones
Ester
MAR-TRE-a3327163-71
0.544
MAR-TRE-1c920f6f-17
0.449
MAR-TRE-1c920f6f-15
0.438
MAR-TRE-6c5ef77a-37
0.366
MAR-TRE-6c5ef77a-10
0.364
MAR-TRE-1c920f6f-81
0.345
MAR-TRE-a3327163-6
0.333
MAR-TRE-1c920f6f-96
0.330
MAR-TRE-1c920f6f-68
0.329
MAR-TRE-a3327163-10
0.329
MAR-TRE-a3327163-21
0.300
MAR-TRE-a3327163-76
0.297
MAR-TRE-a3327163-25
0.296
MAR-TRE-1c920f6f-38
0.296
MAR-TRE-0fda4e82-13
0.295
MAR-TRE-0fda4e82-72
0.293
MAR-TRE-0fda4e82-30
0.293
MAR-TRE-1c920f6f-56
0.292
MAR-TRE-1c920f6f-13
0.287
MAR-TRE-a3327163-5
0.287
MAR-TRE-0fda4e82-19
0.286
MAR-TRE-6c5ef77a-20
0.281
MAR-TRE-6c5ef77a-8
0.280
MAR-TRE-a3327163-8
0.280
MAR-TRE-14ce9fd6-20
0.277
MAR-TRE-1c920f6f-25
0.277
MAR-TRE-6c5ef77a-64
0.275
MAR-TRE-a3327163-37
0.274
MAR-TRE-1c920f6f-82
0.272
MAR-TRE-1c920f6f-11
0.272
MAR-TRE-6c5ef77a-71
0.271
MAR-TRE-14ce9fd6-22
0.271
MAR-TRE-6c5ef77a-26
0.270
MAR-TRE-6c5ef77a-23
0.268
MAR-TRE-1c920f6f-10
0.267
MAR-TRE-0fda4e82-22
0.267
MAR-TRE-14ce9fd6-43
0.267
MAR-TRE-1c920f6f-100
0.267
MAR-TRE-a3327163-7
0.266
MAR-TRE-0fda4e82-68
0.265
MAR-TRE-14ce9fd6-19
0.265
MAR-TRE-14ce9fd6-76
0.265
MAR-TRE-1c920f6f-53
0.264
MAR-TRE-1c920f6f-94
0.264
MAR-TRE-1c920f6f-3
0.264
MAR-TRE-14ce9fd6-27
0.264
MAR-TRE-a3327163-29
0.261
MAR-TRE-14ce9fd6-1
0.261
MAR-TRE-6c5ef77a-5
0.261
MAR-TRE-6c5ef77a-33
0.261
MAR-TRE-0fda4e82-89
0.261
MAR-TRE-6c5ef77a-76
0.260
MAR-TRE-a3327163-24
0.260
MAR-TRE-6c5ef77a-15
0.259
MAR-TRE-0fda4e82-40
0.258
MAR-TRE-0fda4e82-20
0.258
MAR-TRE-1c920f6f-26
0.258
MAR-TRE-0fda4e82-10
0.258
MAR-TRE-a3327163-60
0.256
MAR-TRE-a3327163-80
0.256
MAR-TRE-a3327163-34
0.255
MAR-TRE-1c920f6f-30
0.255
MAR-TRE-6c5ef77a-96
0.255
MAR-TRE-6c5ef77a-18
0.253
MAR-TRE-1c920f6f-16
0.253
MAR-TRE-6c5ef77a-67
0.253
MAR-TRE-6c5ef77a-58
0.253
MAR-TRE-0fda4e82-5
0.253
MAR-TRE-0fda4e82-42
0.250
MAR-TRE-0fda4e82-76
0.250
MAR-TRE-1c920f6f-29
0.250
MAR-TRE-14ce9fd6-50
0.250
MAR-TRE-6c5ef77a-14
0.250
MAR-TRE-0fda4e82-21
0.250
MAR-TRE-0fda4e82-36
0.250
MAR-TRE-1c920f6f-20
0.250
MAR-TRE-6c5ef77a-55
0.250
MAR-TRE-6c5ef77a-29
0.247
MAR-TRE-6c5ef77a-66
0.247
MAR-TRE-6c5ef77a-93
0.247
MAR-TRE-a3327163-15
0.247
MAR-TRE-a3327163-11
0.247
MAR-TRE-6c5ef77a-31
0.247
MAR-TRE-6c5ef77a-7
0.247
MAR-TRE-a3327163-18
0.245
MAR-TRE-0fda4e82-38
0.245
MAR-TRE-1c920f6f-51
0.245
MAR-TRE-0fda4e82-90
0.245
MAR-TRE-1c920f6f-95
0.245
MAR-TRE-6c5ef77a-9
0.244
MAR-TRE-6c5ef77a-99
0.244
MAR-TRE-14ce9fd6-2
0.244
MAR-TRE-85681e92-37
0.244
MAR-TRE-0fda4e82-66
0.243
MAR-TRE-0fda4e82-18
0.242
MAR-TRE-1c920f6f-46
0.242
MAR-TRE-1c920f6f-42
0.241
MAR-TRE-6c5ef77a-69
0.240
MAR-TRE-1c920f6f-1
0.240
MAR-TRE-0fda4e82-53
0.240