Molecular Properties | |
SMILES: | CCOC(=O)CSc1nc2c(cc1C#N)CCCCC2 |
MW: | 290.11 |
Fraction sp3: | 0.53 |
HBA: | 5 |
HBD: | 0 |
Rotatable Bonds: | 4 |
TPSA: | 62.98 |
cLogP: | 2.88 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-1181637305 |
MolPort: | MolPort-001-906-203 |
Carboxylic acid esters
aliphatic ester, not lactones
Ester
MAR-TRE-1c920f6f-17
0.903
MAR-TRE-1c920f6f-56
0.739
MAR-TRE-14ce9fd6-22
0.712
MAR-TRE-1c920f6f-11
0.671
MAR-TRE-1c920f6f-25
0.632
MAR-TRE-14ce9fd6-20
0.632
MAR-TRE-14ce9fd6-19
0.618
MAR-TRE-1c920f6f-1
0.593
MAR-TRE-1c920f6f-38
0.571
MAR-TRE-1c920f6f-58
0.566
MAR-TRE-14ce9fd6-6
0.560
MAR-TRE-0fda4e82-13
0.545
MAR-TRE-14ce9fd6-91
0.537
MAR-TRE-14ce9fd6-5
0.534
MAR-TRE-14ce9fd6-76
0.528
MAR-TRE-14ce9fd6-81
0.521
MAR-TRE-14ce9fd6-11
0.513
MAR-TRE-14ce9fd6-12
0.513
MAR-TRE-0fda4e82-36
0.512
MAR-TRE-14ce9fd6-7
0.500
MAR-TRE-14ce9fd6-96
0.500
MAR-TRE-14ce9fd6-93
0.494
MAR-TRE-14ce9fd6-79
0.493
MAR-TRE-14ce9fd6-42
0.488
MAR-TRE-14ce9fd6-80
0.467
MAR-TRE-0fda4e82-68
0.466
MAR-TRE-1c920f6f-19
0.466
MAR-TRE-14ce9fd6-14
0.457
MAR-TRE-14ce9fd6-92
0.446
MAR-TRE-14ce9fd6-75
0.440
MAR-TRE-0fda4e82-6
0.438
MAR-TRE-1c920f6f-13
0.427
MAR-TRE-1c920f6f-68
0.425
MAR-TRE-14ce9fd6-18
0.402
MAR-TRE-14ce9fd6-46
0.402
MAR-TRE-14ce9fd6-90
0.393
MAR-TRE-1c920f6f-16
0.373
MAR-TRE-1c920f6f-96
0.371
MAR-TRE-6c5ef77a-27
0.371
MAR-TRE-14ce9fd6-40
0.359
MAR-TRE-6c5ef77a-71
0.329
MAR-TRE-a3327163-6
0.329
MAR-TRE-14ce9fd6-15
0.318
MAR-TRE-a3327163-21
0.313
MAR-TRE-a3327163-5
0.312
MAR-TRE-1c920f6f-81
0.311
MAR-TRE-6c5ef77a-10
0.310
MAR-TRE-a3327163-25
0.310
MAR-TRE-6c5ef77a-31
0.309
MAR-TRE-a3327163-37
0.307
MAR-TRE-6c5ef77a-48
0.296
MAR-TRE-a3327163-10
0.294
MAR-TRE-a3327163-24
0.293
MAR-TRE-0fda4e82-30
0.291
MAR-TRE-6c5ef77a-5
0.289
MAR-TRE-0fda4e82-46
0.289
MAR-TRE-1c920f6f-85
0.280
MAR-TRE-a3327163-8
0.279
MAR-TRE-0fda4e82-82
0.278
MAR-TRE-a3327163-82
0.277
MAR-TRE-14ce9fd6-86
0.274
MAR-TRE-6c5ef77a-37
0.272
MAR-TRE-14ce9fd6-70
0.271
MAR-TRE-14ce9fd6-4
0.271
MAR-TRE-6c5ef77a-18
0.267
MAR-TRE-1c920f6f-10
0.267
MAR-TRE-0fda4e82-8
0.265
MAR-TRE-1c920f6f-94
0.264
MAR-TRE-0fda4e82-42
0.263
MAR-TRE-6c5ef77a-76
0.260
MAR-TRE-1c920f6f-82
0.258
MAR-TRE-1c920f6f-95
0.258
MAR-TRE-6c5ef77a-68
0.255
MAR-TRE-0fda4e82-31
0.255
MAR-TRE-0fda4e82-19
0.253
MAR-TRE-a3327163-1
0.253
MAR-TRE-1c920f6f-100
0.253
MAR-TRE-0fda4e82-72
0.253
MAR-TRE-fd17a9b8-23
0.250
MAR-TRE-6c5ef77a-8
0.250
MAR-TRE-1c920f6f-20
0.250
MAR-TRE-1c920f6f-29
0.250
MAR-TRE-14ce9fd6-50
0.250
MAR-TRE-6c5ef77a-64
0.247
MAR-TRE-a3327163-29
0.247
MAR-TRE-a3327163-11
0.247
MAR-TRE-14ce9fd6-65
0.247
MAR-TRE-a3327163-71
0.245
MAR-TRE-6c5ef77a-9
0.245
MAR-TRE-0fda4e82-12
0.245
MAR-TRE-14ce9fd6-48
0.245
MAR-TRE-a3327163-80
0.242
MAR-TRE-6c5ef77a-89
0.241
MAR-TRE-0fda4e82-53
0.240
MAR-TRE-d0525fbf-93
0.240
MAR-TRE-a3327163-88
0.240
MAR-TRE-0fda4e82-84
0.240
MAR-TRE-6c5ef77a-14
0.237
MAR-TRE-1c920f6f-53
0.237
MAR-TRE-6c5ef77a-100
0.235