Molecular Properties | |
SMILES: | COc1cccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c1OC |
MW: | 384.14 |
Fraction sp3: | 0.26 |
HBA: | 8 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 104.45 |
cLogP: | 0.43 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-9957104078 |
MolPort: | MolPort-010-669-907 |
diketo group
Filter82_pyridinium
dyes5A(27)
MAR-TRE-4b834d9a-8
0.753
MAR-TRE-d0525fbf-23
0.667
MAR-TRE-9c797165-25
0.659
MAR-TRE-4b834d9a-55
0.642
MAR-TRE-4b834d9a-99
0.634
MAR-TRE-4b834d9a-39
0.622
MAR-TRE-4b834d9a-7
0.610
MAR-TRE-4b834d9a-3
0.605
MAR-TRE-7f7bb9f0-17
0.598
MAR-TRE-b77b7921-54
0.578
MAR-TRE-67513f76-2
0.571
MAR-TRE-b77b7921-11
0.570
MAR-TRE-4b834d9a-2
0.563
MAR-TRE-d0525fbf-43
0.545
MAR-TRE-3e4e6814-72
0.533
MAR-TRE-9c797165-18
0.520
MAR-TRE-67513f76-18
0.517
MAR-TRE-d0525fbf-39
0.516
MAR-TRE-3e4e6814-1
0.494
MAR-TRE-04c86cea-12
0.485
MAR-TRE-d0525fbf-38
0.480
MAR-TRE-d0525fbf-69
0.479
MAR-TRE-67513f76-91
0.474
MAR-TRE-74c6519b-78
0.473
MAR-TRE-7f7bb9f0-57
0.467
MAR-TRE-b77b7921-19
0.466
MAR-TRE-4b834d9a-95
0.462
MAR-TRE-04c86cea-70
0.455
MAR-TRE-4b834d9a-33
0.452
MAR-TRE-04c86cea-25
0.441
MAR-TRE-04c86cea-77
0.434
MAR-TRE-4b834d9a-40
0.430
MAR-TRE-b77b7921-29
0.430
MAR-TRE-74c6519b-10
0.429
MAR-TRE-7f7bb9f0-85
0.424
MAR-TRE-d0525fbf-71
0.415
MAR-TRE-74c6519b-77
0.413
MAR-TRE-3e4e6814-5
0.413
MAR-TRE-74c6519b-9
0.412
MAR-TRE-7f7bb9f0-73
0.411
MAR-TRE-d0525fbf-12
0.408
MAR-TRE-7f7bb9f0-39
0.407
MAR-TRE-9c797165-61
0.406
MAR-TRE-74c6519b-73
0.404
MAR-TRE-7f7bb9f0-9
0.404
MAR-TRE-d0525fbf-3
0.404
MAR-TRE-04c86cea-74
0.404
MAR-TRE-74c6519b-25
0.402
MAR-TRE-4b834d9a-15
0.402
MAR-TRE-74c6519b-86
0.402
MAR-TRE-7f7bb9f0-1
0.402
MAR-TRE-d0525fbf-22
0.400
MAR-TRE-7f7bb9f0-5
0.400
MAR-TRE-67513f76-27
0.400
MAR-TRE-b77b7921-23
0.398
MAR-TRE-4b834d9a-25
0.398
MAR-TRE-f6f5f473-68
0.396
MAR-TRE-d0525fbf-2
0.393
MAR-TRE-f6f5f473-66
0.392
MAR-TRE-b77b7921-10
0.391
MAR-TRE-4b834d9a-9
0.390
MAR-TRE-d0525fbf-11
0.390
MAR-TRE-d0525fbf-4
0.390
MAR-TRE-d0525fbf-44
0.389
MAR-TRE-d0525fbf-100
0.388
MAR-TRE-d0525fbf-7
0.387
MAR-TRE-d0525fbf-70
0.383
MAR-TRE-4b834d9a-37
0.382
MAR-TRE-4b834d9a-54
0.382
MAR-TRE-4b834d9a-61
0.382
MAR-TRE-4b834d9a-93
0.381
MAR-TRE-74c6519b-45
0.381
MAR-TRE-04c86cea-69
0.380
MAR-TRE-d0525fbf-68
0.380
MAR-TRE-04c86cea-73
0.379
MAR-TRE-4b834d9a-47
0.379
MAR-TRE-4b834d9a-76
0.379
MAR-TRE-04c86cea-58
0.377
MAR-TRE-04c86cea-45
0.376
MAR-TRE-7f7bb9f0-22
0.375
MAR-TRE-d0525fbf-37
0.375
MAR-TRE-f6f5f473-12
0.375
MAR-TRE-3e4e6814-4
0.374
MAR-TRE-b77b7921-48
0.374
MAR-TRE-4b834d9a-14
0.373
MAR-TRE-4b834d9a-23
0.373
MAR-TRE-d0525fbf-41
0.371
MAR-TRE-4b834d9a-36
0.371
MAR-TRE-04c86cea-33
0.370
MAR-TRE-3e4e6814-12
0.370
MAR-TRE-3e4e6814-19
0.368
MAR-TRE-7f7bb9f0-70
0.368
MAR-TRE-3e4e6814-90
0.366
MAR-TRE-74c6519b-27
0.366
MAR-TRE-d0525fbf-79
0.365
MAR-TRE-3e4e6814-21
0.365
MAR-TRE-d0525fbf-21
0.365
MAR-TRE-4b834d9a-18
0.365
MAR-TRE-b77b7921-2
0.365
MAR-TRE-b77b7921-20
0.364