Molecular Properties | |
SMILES: | COc1cccc(CCNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c1 |
MW: | 368.15 |
Fraction sp3: | 0.26 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 95.22 |
cLogP: | 0.46 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-8308292000 |
MolPort: | MolPort-010-664-366 |
diketo group
Filter82_pyridinium
dyes5A(27)
MAR-TRE-4b834d9a-3
0.720
MAR-TRE-67513f76-18
0.607
MAR-TRE-4b834d9a-39
0.600
MAR-TRE-d0525fbf-23
0.571
MAR-TRE-9c797165-25
0.565
MAR-TRE-4b834d9a-2
0.562
MAR-TRE-b77b7921-11
0.551
MAR-TRE-4b834d9a-8
0.533
MAR-TRE-d0525fbf-28
0.533
MAR-TRE-b77b7921-54
0.523
MAR-TRE-7f7bb9f0-17
0.506
MAR-TRE-9c797165-18
0.500
MAR-TRE-67513f76-2
0.500
MAR-TRE-4b834d9a-7
0.500
MAR-TRE-4b834d9a-55
0.495
MAR-TRE-4b834d9a-99
0.489
MAR-TRE-d0525fbf-22
0.485
MAR-TRE-d0525fbf-39
0.485
MAR-TRE-74c6519b-60
0.480
MAR-TRE-3e4e6814-1
0.478
MAR-TRE-04c86cea-58
0.475
MAR-TRE-67513f76-91
0.474
MAR-TRE-b77b7921-10
0.458
MAR-TRE-7f7bb9f0-57
0.453
MAR-TRE-04c86cea-33
0.452
MAR-TRE-d0525fbf-68
0.448
MAR-TRE-04c86cea-27
0.442
MAR-TRE-7f7bb9f0-39
0.440
MAR-TRE-04c86cea-20
0.439
MAR-TRE-3e4e6814-90
0.410
MAR-TRE-9c797165-61
0.408
MAR-TRE-04c86cea-77
0.408
MAR-TRE-04c86cea-55
0.400
MAR-TRE-4b834d9a-25
0.400
MAR-TRE-d0525fbf-79
0.394
MAR-TRE-9c797165-74
0.390
MAR-TRE-74c6519b-25
0.390
MAR-TRE-d0525fbf-6
0.389
MAR-TRE-3e4e6814-5
0.385
MAR-TRE-d0525fbf-8
0.385
MAR-TRE-3e4e6814-18
0.384
MAR-TRE-d0525fbf-100
0.377
MAR-TRE-d0525fbf-43
0.376
MAR-TRE-3e4e6814-2
0.376
MAR-TRE-4b834d9a-23
0.375
MAR-TRE-4b834d9a-22
0.374
MAR-TRE-b77b7921-61
0.373
MAR-TRE-7f7bb9f0-70
0.370
MAR-TRE-f6f5f473-7
0.369
MAR-TRE-74c6519b-88
0.366
MAR-TRE-3e4e6814-14
0.365
MAR-TRE-4b834d9a-12
0.364
MAR-TRE-74c6519b-73
0.364
MAR-TRE-74c6519b-77
0.364
MAR-TRE-9c797165-78
0.363
MAR-TRE-4b834d9a-21
0.361
MAR-TRE-7f7bb9f0-3
0.358
MAR-TRE-b77b7921-25
0.358
MAR-TRE-d0525fbf-38
0.358
MAR-TRE-74c6519b-78
0.356
MAR-TRE-7f7bb9f0-87
0.356
MAR-TRE-4b834d9a-94
0.355
MAR-TRE-3e4e6814-21
0.355
MAR-TRE-4b834d9a-10
0.355
MAR-TRE-4b834d9a-68
0.355
MAR-TRE-7f7bb9f0-85
0.354
MAR-TRE-f6f5f473-66
0.353
MAR-TRE-04c86cea-56
0.352
MAR-TRE-d0525fbf-9
0.352
MAR-TRE-d0525fbf-37
0.352
MAR-TRE-74c6519b-8
0.352
MAR-TRE-04c86cea-12
0.351
MAR-TRE-b77b7921-65
0.351
MAR-TRE-4b834d9a-20
0.348
MAR-TRE-b77b7921-8
0.348
MAR-TRE-9c797165-36
0.347
MAR-TRE-67513f76-27
0.347
MAR-TRE-4b834d9a-40
0.347
MAR-TRE-4b834d9a-95
0.347
MAR-TRE-3e4e6814-12
0.346
MAR-TRE-4b834d9a-93
0.345
MAR-TRE-74c6519b-45
0.345
MAR-TRE-d0525fbf-2
0.345
MAR-TRE-4b834d9a-84
0.343
MAR-TRE-b77b7921-2
0.343
MAR-TRE-4b834d9a-5
0.343
MAR-TRE-b77b7921-98
0.343
MAR-TRE-04c86cea-60
0.343
MAR-TRE-4b834d9a-18
0.343
MAR-TRE-d0525fbf-71
0.342
MAR-TRE-4b834d9a-33
0.340
MAR-TRE-74c6519b-7
0.339
MAR-TRE-7f7bb9f0-73
0.339
MAR-TRE-b77b7921-19
0.339
MAR-TRE-9c797165-45
0.337
MAR-TRE-f6f5f473-94
0.337
MAR-TRE-3e4e6814-25
0.336
MAR-TRE-b77b7921-23
0.336
MAR-TRE-04c86cea-6
0.336
MAR-TRE-3e4e6814-7
0.333