Molecular Properties | |
SMILES: | O=C(NCC(CBr)C(=O)O)c1conc1CCl |
MW: | 323.95 |
Fraction sp3: | 0.44 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 92.43 |
cLogP: | 1.24 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Filter6_benzyl_halide
Filter9_metal
Filter75_alkyl_Br_I
Beta halo carbonyl
Alkyl Halide
MAR-TRE-a78003aa-4
0.731
MAR-TRE-a78003aa-3
0.719
MAR-TRE-a78003aa-16
0.685
MAR-TRE-a78003aa-51
0.648
MAR-TRE-a78003aa-20
0.643
MAR-TRE-a78003aa-6
0.636
MAR-TRE-a78003aa-15
0.625
MAR-TRE-a78003aa-23
0.625
MAR-TRE-a78003aa-99
0.586
MAR-TRE-a78003aa-94
0.583
MAR-TRE-a78003aa-85
0.564
MAR-TRE-a78003aa-17
0.559
MAR-TRE-a78003aa-66
0.557
MAR-TRE-a78003aa-10
0.557
MAR-TRE-a78003aa-8
0.557
MAR-TRE-a78003aa-13
0.547
MAR-TRE-a78003aa-36
0.534
MAR-TRE-a78003aa-72
0.534
MAR-TRE-a78003aa-22
0.523
MAR-TRE-a78003aa-69
0.517
MAR-TRE-a78003aa-68
0.517
MAR-TRE-a78003aa-24
0.517
MAR-TRE-a78003aa-27
0.508
MAR-TRE-a78003aa-32
0.508
MAR-TRE-a78003aa-76
0.500
MAR-TRE-a78003aa-40
0.500
MAR-TRE-a78003aa-12
0.492
MAR-TRE-a78003aa-92
0.492
MAR-TRE-a78003aa-91
0.492
MAR-TRE-a78003aa-30
0.492
MAR-TRE-a78003aa-83
0.492
MAR-TRE-a78003aa-60
0.484
MAR-TRE-a78003aa-18
0.477
MAR-TRE-a78003aa-44
0.476
MAR-TRE-a78003aa-37
0.476
MAR-TRE-a78003aa-88
0.476
MAR-TRE-a78003aa-56
0.471
MAR-TRE-a78003aa-62
0.469
MAR-TRE-a78003aa-64
0.469
MAR-TRE-a78003aa-33
0.468
MAR-TRE-a78003aa-78
0.463
MAR-TRE-a78003aa-41
0.463
MAR-TRE-a78003aa-43
0.459
MAR-TRE-a78003aa-59
0.459
MAR-TRE-a78003aa-58
0.455
MAR-TRE-a78003aa-97
0.455
MAR-TRE-a78003aa-34
0.452
MAR-TRE-a78003aa-29
0.449
MAR-TRE-a78003aa-73
0.448
MAR-TRE-a78003aa-80
0.446
MAR-TRE-a78003aa-100
0.441
MAR-TRE-a78003aa-71
0.439
MAR-TRE-a78003aa-49
0.435
MAR-TRE-a78003aa-48
0.435
MAR-TRE-a78003aa-52
0.435
MAR-TRE-a78003aa-63
0.426
MAR-TRE-a78003aa-67
0.424
MAR-TRE-a78003aa-14
0.423
MAR-TRE-a78003aa-70
0.417
MAR-TRE-a78003aa-75
0.414
MAR-TRE-a78003aa-96
0.412
MAR-TRE-a78003aa-46
0.411
MAR-TRE-a78003aa-2
0.408
MAR-TRE-a78003aa-28
0.403
MAR-TRE-a78003aa-50
0.403
MAR-TRE-a78003aa-38
0.397
MAR-TRE-a78003aa-86
0.397
MAR-TRE-a78003aa-82
0.394
MAR-TRE-a78003aa-89
0.391
MAR-TRE-a78003aa-79
0.389
MAR-TRE-a78003aa-25
0.389
MAR-TRE-a78003aa-55
0.386
MAR-TRE-a78003aa-21
0.386
MAR-TRE-a78003aa-19
0.385
MAR-TRE-a78003aa-35
0.384
MAR-TRE-a78003aa-26
0.384
MAR-TRE-a78003aa-74
0.384
MAR-TRE-a78003aa-31
0.384
MAR-TRE-a78003aa-42
0.384
MAR-TRE-a78003aa-47
0.380
MAR-TRE-a78003aa-54
0.380
MAR-TRE-a78003aa-98
0.378
MAR-TRE-a78003aa-57
0.378
MAR-TRE-a78003aa-95
0.375
MAR-TRE-a78003aa-61
0.375
MAR-TRE-a78003aa-90
0.375
MAR-TRE-a78003aa-87
0.373
MAR-TRE-a78003aa-1
0.373
MAR-TRE-a78003aa-7
0.373
MAR-TRE-a78003aa-81
0.373
MAR-TRE-a78003aa-93
0.370
MAR-TRE-a78003aa-65
0.370
MAR-TRE-a78003aa-39
0.370
MAR-TRE-a78003aa-84
0.370
MAR-TRE-a78003aa-53
0.368
MAR-TRE-a78003aa-77
0.365
MAR-TRE-a78003aa-5
0.360
MAR-TRE-a78003aa-9
0.355
MAR-TRE-a78003aa-45
0.355
MAR-TRE-8a25d817-10
0.318