Molecular Properties | |
SMILES: | O=C(CBr)C(=O)CNC(=O)c1conc1CCl |
MW: | 321.94 |
Fraction sp3: | 0.33 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 89.27 |
cLogP: | 0.68 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
alpha_dicarbonyl
diketo group
α-Diketones
Ketones
1,2-Diimines, 1,2-diketones and their thio- and phospho-analogues
Filter6_benzyl_halide
Filter9_metal
Filter30_beta_halo_carbonyl
Filter41_12_dicarbonyl
Filter64_halo_ketone_sulfone
Filter75_alkyl_Br_I
1,2-dicarbonyl not in ring
Ketone
Beta halo carbonyl
Oxalyl
imine_one_A(321)
Alkyl Halide
MAR-TRE-a78003aa-36
0.706
MAR-TRE-a78003aa-85
0.647
MAR-TRE-a78003aa-69
0.623
MAR-TRE-a78003aa-40
0.600
MAR-TRE-a78003aa-24
0.589
MAR-TRE-a78003aa-4
0.571
MAR-TRE-a78003aa-64
0.559
MAR-TRE-a78003aa-11
0.559
MAR-TRE-a78003aa-97
0.541
MAR-TRE-a78003aa-68
0.536
MAR-TRE-a78003aa-16
0.534
MAR-TRE-a78003aa-73
0.532
MAR-TRE-a78003aa-72
0.526
MAR-TRE-a78003aa-51
0.526
MAR-TRE-a78003aa-94
0.525
MAR-TRE-a78003aa-76
0.517
MAR-TRE-a78003aa-6
0.517
MAR-TRE-a78003aa-52
0.516
MAR-TRE-a78003aa-15
0.508
MAR-TRE-a78003aa-23
0.508
MAR-TRE-a78003aa-92
0.508
MAR-TRE-a78003aa-60
0.500
MAR-TRE-a78003aa-3
0.500
MAR-TRE-a78003aa-14
0.500
MAR-TRE-a78003aa-20
0.500
MAR-TRE-a78003aa-32
0.500
MAR-TRE-a78003aa-99
0.500
MAR-TRE-a78003aa-18
0.492
MAR-TRE-a78003aa-37
0.492
MAR-TRE-a78003aa-44
0.492
MAR-TRE-a78003aa-88
0.492
MAR-TRE-a78003aa-62
0.484
MAR-TRE-a78003aa-78
0.477
MAR-TRE-a78003aa-10
0.476
MAR-TRE-a78003aa-66
0.476
MAR-TRE-a78003aa-8
0.476
MAR-TRE-a78003aa-13
0.470
MAR-TRE-a78003aa-58
0.469
MAR-TRE-a78003aa-30
0.458
MAR-TRE-a78003aa-83
0.458
MAR-TRE-a78003aa-41
0.455
MAR-TRE-a78003aa-100
0.455
MAR-TRE-a78003aa-43
0.450
MAR-TRE-a78003aa-27
0.450
MAR-TRE-a78003aa-49
0.450
MAR-TRE-a78003aa-59
0.450
MAR-TRE-a78003aa-22
0.448
MAR-TRE-a78003aa-48
0.448
MAR-TRE-a78003aa-34
0.443
MAR-TRE-a78003aa-56
0.441
MAR-TRE-a78003aa-29
0.441
MAR-TRE-a78003aa-33
0.435
MAR-TRE-a78003aa-91
0.435
MAR-TRE-a78003aa-12
0.435
MAR-TRE-a78003aa-70
0.429
MAR-TRE-a78003aa-96
0.424
MAR-TRE-a78003aa-89
0.424
MAR-TRE-a78003aa-46
0.423
MAR-TRE-a78003aa-28
0.415
MAR-TRE-a78003aa-80
0.415
MAR-TRE-a78003aa-67
0.415
MAR-TRE-a78003aa-71
0.409
MAR-TRE-a78003aa-75
0.406
MAR-TRE-a78003aa-61
0.406
MAR-TRE-a78003aa-55
0.397
MAR-TRE-a78003aa-21
0.397
MAR-TRE-a78003aa-63
0.397
MAR-TRE-a78003aa-19
0.395
MAR-TRE-a78003aa-50
0.394
MAR-TRE-a78003aa-47
0.391
MAR-TRE-a78003aa-54
0.391
MAR-TRE-a78003aa-38
0.389
MAR-TRE-a78003aa-86
0.389
MAR-TRE-a78003aa-95
0.386
MAR-TRE-a78003aa-82
0.386
MAR-TRE-a78003aa-90
0.386
MAR-TRE-a78003aa-2
0.380
MAR-TRE-a78003aa-79
0.380
MAR-TRE-a78003aa-93
0.380
MAR-TRE-a78003aa-25
0.380
MAR-TRE-a78003aa-39
0.380
MAR-TRE-a78003aa-65
0.380
MAR-TRE-a78003aa-84
0.380
MAR-TRE-a78003aa-31
0.375
MAR-TRE-a78003aa-77
0.375
MAR-TRE-a78003aa-42
0.375
MAR-TRE-a78003aa-74
0.375
MAR-TRE-a78003aa-26
0.375
MAR-TRE-a78003aa-35
0.375
MAR-TRE-a78003aa-98
0.370
MAR-TRE-a78003aa-5
0.370
MAR-TRE-a78003aa-57
0.370
MAR-TRE-a78003aa-9
0.365
MAR-TRE-a78003aa-87
0.365
MAR-TRE-a78003aa-45
0.365
MAR-TRE-a78003aa-81
0.365
MAR-TRE-a78003aa-1
0.365
MAR-TRE-a78003aa-7
0.365
MAR-TRE-a78003aa-53
0.360
MAR-TRE-8a25d817-60
0.273