Molecular Properties | |
SMILES: | CCOC(=O)CC(=O)CSc1nc(C)cc(C)c1C#N |
MW: | 292.09 |
Fraction sp3: | 0.43 |
HBA: | 6 |
HBD: | 0 |
Rotatable Bonds: | 6 |
TPSA: | 80.05 |
cLogP: | 2.18 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-4080843265 |
MolPort: | MolPort-000-674-381 |
beta-keto/anhydride
Carboxylic acid esters
Ketones
aliphatic ketone not ring and not di-carbonyl
aliphatic ester, not lactones
Ketone
Ester
Long aliphatic chain
MAR-TRE-a3327163-8
0.807
MAR-TRE-0fda4e82-30
0.610
MAR-TRE-a3327163-21
0.569
MAR-TRE-a3327163-25
0.561
MAR-TRE-a3327163-11
0.529
MAR-TRE-1c920f6f-81
0.521
MAR-TRE-6c5ef77a-37
0.507
MAR-TRE-1c920f6f-94
0.500
MAR-TRE-a3327163-80
0.500
MAR-TRE-a3327163-88
0.493
MAR-TRE-a3327163-29
0.493
MAR-TRE-1c920f6f-20
0.487
MAR-TRE-1c920f6f-29
0.479
MAR-TRE-1c920f6f-53
0.479
MAR-TRE-1c920f6f-95
0.474
MAR-TRE-1c920f6f-100
0.474
MAR-TRE-a3327163-5
0.451
MAR-TRE-14ce9fd6-50
0.451
MAR-TRE-14ce9fd6-77
0.437
MAR-TRE-a3327163-41
0.419
MAR-TRE-6c5ef77a-18
0.397
MAR-TRE-0fda4e82-13
0.383
MAR-TRE-14ce9fd6-57
0.382
MAR-TRE-6c5ef77a-5
0.380
MAR-TRE-14ce9fd6-23
0.380
MAR-TRE-6c5ef77a-9
0.375
MAR-TRE-a3327163-60
0.371
MAR-TRE-1c920f6f-11
0.369
MAR-TRE-1c920f6f-70
0.369
MAR-TRE-a3327163-10
0.355
MAR-TRE-6c5ef77a-28
0.345
MAR-TRE-0fda4e82-8
0.345
MAR-TRE-0fda4e82-42
0.341
MAR-TRE-0fda4e82-69
0.338
MAR-TRE-1c920f6f-17
0.337
MAR-TRE-a3327163-30
0.337
MAR-TRE-6c5ef77a-32
0.337
MAR-TRE-6c5ef77a-29
0.337
MAR-TRE-0fda4e82-6
0.333
MAR-TRE-a3327163-18
0.333
MAR-TRE-1c920f6f-15
0.329
MAR-TRE-0fda4e82-19
0.329
MAR-TRE-6c5ef77a-17
0.326
MAR-TRE-0fda4e82-53
0.326
MAR-TRE-6c5ef77a-10
0.321
MAR-TRE-a3327163-37
0.319
MAR-TRE-14ce9fd6-53
0.316
MAR-TRE-0fda4e82-22
0.310
MAR-TRE-1c920f6f-96
0.307
MAR-TRE-a3327163-24
0.304
MAR-TRE-0fda4e82-21
0.292
MAR-TRE-6c5ef77a-23
0.291
MAR-TRE-a3327163-79
0.287
MAR-TRE-6c5ef77a-31
0.286
MAR-TRE-a3327163-82
0.284
LON-WEI-5e7d1b3e-73
0.281
LON-WEI-4d77710c-73
0.281
MAR-TRE-6c5ef77a-99
0.280
MAR-TRE-0fda4e82-59
0.280
MAR-TRE-1c920f6f-13
0.279
MAR-TRE-6c5ef77a-71
0.277
MAR-TRE-1c920f6f-14
0.277
MAR-TRE-6c5ef77a-68
0.275
MAR-TRE-6c5ef77a-60
0.274
MAR-TRE-8a25d817-19
0.273
MAR-TRE-6c5ef77a-48
0.273
MAR-TRE-a3327163-72
0.273
MAR-TRE-a3327163-7
0.273
MAR-TRE-f5c2d31c-6
0.272
MAR-TRE-6c5ef77a-47
0.272
MAR-TRE-0fda4e82-82
0.271
MAR-TRE-6c5ef77a-7
0.269
MAR-TRE-0fda4e82-60
0.269
MAR-TRE-0fda4e82-23
0.267
MAR-TRE-0fda4e82-94
0.266
MAR-TRE-14ce9fd6-86
0.266
MAR-TRE-14ce9fd6-2
0.266
NIC-UNK-64545e17-1
0.266
MAR-TRE-6c5ef77a-15
0.265
MAR-TRE-a78003aa-52
0.265
MAR-TRE-0fda4e82-100
0.264
MAR-TRE-6c5ef77a-27
0.264
MAR-TRE-6c5ef77a-74
0.261
MAR-TRE-a3327163-17
0.261
MAR-TRE-a3327163-76
0.261
MAR-TRE-a3327163-34
0.261
MAR-TRE-f5c2d31c-77
0.260
MAR-TRE-1c920f6f-68
0.259
MAR-TRE-6c5ef77a-3
0.258
MAR-TRE-0fda4e82-72
0.258
MAR-TRE-0fda4e82-68
0.258
MAR-TRE-1c920f6f-38
0.256
MAR-TRE-6c5ef77a-14
0.256
MAR-TRE-1c920f6f-56
0.256
MAR-TRE-0fda4e82-36
0.255
MAR-TRE-14ce9fd6-65
0.253
MAR-TRE-1c920f6f-25
0.253
MAR-TRE-14ce9fd6-20
0.253
MAR-TRE-6c5ef77a-4
0.253
MAR-TRE-6c5ef77a-33
0.253