Molecular Properties | |
SMILES: | CCOC(=O)C(Br)CNC(=O)c1conc1CCl |
MW: | 337.97 |
Fraction sp3: | 0.5 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 81.43 |
cLogP: | 1.47 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
secondary_halide_sulfate
Carboxylic acid esters
Filter1_2_halo_ether
Filter6_benzyl_halide
Filter9_metal
Filter75_alkyl_Br_I
Filter84_nitrogen_mustard
aliphatic ester, not lactones
Ester
Long aliphatic chain
Alkyl Halide
MAR-TRE-a78003aa-16
0.684
MAR-TRE-a78003aa-66
0.613
MAR-TRE-a78003aa-10
0.613
MAR-TRE-a78003aa-51
0.593
MAR-TRE-a78003aa-99
0.590
MAR-TRE-a78003aa-8
0.587
MAR-TRE-a78003aa-3
0.585
MAR-TRE-a78003aa-4
0.583
MAR-TRE-a78003aa-18
0.578
MAR-TRE-a78003aa-20
0.565
MAR-TRE-a78003aa-6
0.557
MAR-TRE-a78003aa-23
0.548
MAR-TRE-a78003aa-15
0.548
MAR-TRE-a78003aa-11
0.547
MAR-TRE-a78003aa-63
0.545
MAR-TRE-a78003aa-41
0.537
MAR-TRE-a78003aa-97
0.530
MAR-TRE-a78003aa-96
0.530
MAR-TRE-a78003aa-52
0.529
MAR-TRE-a78003aa-22
0.529
MAR-TRE-a78003aa-60
0.515
MAR-TRE-a78003aa-14
0.514
MAR-TRE-a78003aa-40
0.508
MAR-TRE-a78003aa-28
0.500
MAR-TRE-a78003aa-33
0.500
MAR-TRE-a78003aa-62
0.500
MAR-TRE-a78003aa-85
0.492
MAR-TRE-a78003aa-89
0.485
MAR-TRE-a78003aa-37
0.485
MAR-TRE-a78003aa-44
0.485
MAR-TRE-a78003aa-76
0.484
MAR-TRE-a78003aa-80
0.478
MAR-TRE-a78003aa-67
0.478
MAR-TRE-a78003aa-64
0.478
MAR-TRE-a78003aa-24
0.477
MAR-TRE-a78003aa-83
0.476
MAR-TRE-a78003aa-68
0.476
MAR-TRE-a78003aa-69
0.476
MAR-TRE-a78003aa-94
0.471
MAR-TRE-a78003aa-17
0.470
MAR-TRE-a78003aa-32
0.470
MAR-TRE-a78003aa-36
0.469
MAR-TRE-a78003aa-72
0.469
MAR-TRE-a78003aa-58
0.464
MAR-TRE-a78003aa-88
0.463
MAR-TRE-a78003aa-34
0.462
MAR-TRE-a78003aa-73
0.457
MAR-TRE-a78003aa-91
0.455
MAR-TRE-a78003aa-92
0.455
MAR-TRE-a78003aa-30
0.453
MAR-TRE-a78003aa-27
0.446
MAR-TRE-a78003aa-43
0.446
MAR-TRE-a78003aa-49
0.446
MAR-TRE-a78003aa-59
0.446
MAR-TRE-a78003aa-71
0.429
MAR-TRE-a78003aa-12
0.412
MAR-TRE-a78003aa-100
0.411
MAR-TRE-a78003aa-78
0.411
MAR-TRE-a78003aa-61
0.405
MAR-TRE-a78003aa-48
0.405
MAR-TRE-a78003aa-56
0.400
MAR-TRE-a78003aa-29
0.400
MAR-TRE-a78003aa-19
0.395
MAR-TRE-a78003aa-70
0.390
MAR-TRE-a78003aa-95
0.387
MAR-TRE-a78003aa-9
0.385
MAR-TRE-a78003aa-46
0.385
MAR-TRE-a78003aa-87
0.385
MAR-TRE-a78003aa-2
0.382
MAR-TRE-a78003aa-55
0.378
MAR-TRE-a78003aa-21
0.378
MAR-TRE-a78003aa-42
0.377
MAR-TRE-a78003aa-86
0.372
MAR-TRE-a78003aa-5
0.372
MAR-TRE-a78003aa-90
0.368
MAR-TRE-a78003aa-45
0.367
MAR-TRE-a78003aa-7
0.367
MAR-TRE-a78003aa-81
0.367
MAR-TRE-a78003aa-93
0.364
MAR-TRE-a78003aa-84
0.364
MAR-TRE-a78003aa-39
0.364
MAR-TRE-a78003aa-77
0.359
MAR-TRE-a78003aa-26
0.359
MAR-TRE-a78003aa-35
0.359
MAR-TRE-a78003aa-50
0.359
MAR-TRE-a78003aa-74
0.359
MAR-TRE-a78003aa-54
0.355
MAR-TRE-a78003aa-47
0.355
MAR-TRE-a78003aa-57
0.354
MAR-TRE-a78003aa-38
0.354
MAR-TRE-a78003aa-98
0.354
MAR-TRE-8a25d817-62
0.352
MAR-TRE-a78003aa-75
0.351
MAR-TRE-a78003aa-82
0.351
MAR-TRE-a78003aa-1
0.350
MAR-TRE-a78003aa-79
0.346
MAR-TRE-a78003aa-65
0.346
MAR-TRE-a78003aa-25
0.346
MAR-TRE-a78003aa-53
0.346
MAR-TRE-a78003aa-31
0.342