Molecular Properties | |
SMILES: | ClCc1ncc(NCCBr)[nH]1 |
MW: | 236.97 |
Fraction sp3: | 0.5 |
HBA: | 2 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 40.71 |
cLogP: | 1.96 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Filter1_2_halo_ether
Filter6_benzyl_halide
Filter9_metal
Filter75_alkyl_Br_I
Filter84_nitrogen_mustard
mustards
Alkyl Halide
MAR-TRE-87acfbcc-89
0.587
MAR-TRE-87acfbcc-4
0.553
MAR-TRE-87acfbcc-55
0.553
MAR-TRE-87acfbcc-45
0.553
MAR-TRE-87acfbcc-58
0.529
MAR-TRE-87acfbcc-54
0.500
MAR-TRE-87acfbcc-86
0.489
MAR-TRE-87acfbcc-62
0.480
MAR-TRE-87acfbcc-44
0.473
MAR-TRE-87acfbcc-98
0.460
MAR-TRE-87acfbcc-49
0.460
MAR-TRE-87acfbcc-61
0.456
MAR-TRE-87acfbcc-32
0.444
MAR-TRE-87acfbcc-76
0.442
MAR-TRE-87acfbcc-33
0.442
MAR-TRE-87acfbcc-81
0.426
MAR-TRE-87acfbcc-93
0.426
MAR-TRE-87acfbcc-34
0.397
MAR-TRE-87acfbcc-73
0.397
MAR-TRE-87acfbcc-38
0.392
MAR-TRE-87acfbcc-94
0.390
MAR-TRE-87acfbcc-79
0.388
MAR-TRE-87acfbcc-12
0.380
MAR-TRE-87acfbcc-7
0.377
MAR-TRE-87acfbcc-37
0.377
MAR-TRE-87acfbcc-36
0.373
MAR-TRE-87acfbcc-41
0.373
MAR-TRE-87acfbcc-70
0.365
MAR-TRE-87acfbcc-91
0.358
MAR-TRE-87acfbcc-13
0.358
MAR-TRE-87acfbcc-15
0.352
MAR-TRE-87acfbcc-48
0.352
MAR-TRE-87acfbcc-20
0.352
MAR-TRE-87acfbcc-11
0.345
MAR-TRE-87acfbcc-47
0.345
MAR-TRE-87acfbcc-71
0.345
MAR-TRE-87acfbcc-8
0.345
MAR-TRE-87acfbcc-100
0.339
MAR-TRE-87acfbcc-50
0.333
MAR-TRE-87acfbcc-21
0.333
MAR-TRE-87acfbcc-46
0.333
MAR-TRE-87acfbcc-19
0.328
MAR-TRE-87acfbcc-16
0.328
MAR-TRE-87acfbcc-25
0.323
MAR-TRE-87acfbcc-2
0.322
MAR-TRE-87acfbcc-14
0.322
MAR-TRE-87acfbcc-28
0.322
MAR-TRE-87acfbcc-53
0.317
MAR-TRE-87acfbcc-9
0.317
MAR-TRE-87acfbcc-22
0.317
MAR-TRE-87acfbcc-67
0.317
MAR-TRE-87acfbcc-72
0.317
MAR-TRE-87acfbcc-87
0.317
MAR-TRE-87acfbcc-10
0.311
MAR-TRE-87acfbcc-35
0.311
MAR-TRE-87acfbcc-63
0.311
MAR-TRE-87acfbcc-95
0.306
MAR-TRE-87acfbcc-51
0.302
MAR-TRE-87acfbcc-97
0.302
MAR-TRE-87acfbcc-99
0.297
MAR-TRE-87acfbcc-83
0.297
MAR-TRE-87acfbcc-26
0.294
MAR-TRE-87acfbcc-5
0.292
MAR-TRE-87acfbcc-59
0.292
MAR-TRE-87acfbcc-65
0.286
MAR-TRE-87acfbcc-30
0.286
MAR-TRE-87acfbcc-56
0.276
MAR-TRE-87acfbcc-64
0.274
MAR-TRE-87acfbcc-29
0.271
MAR-TRE-87acfbcc-68
0.271
MAR-TRE-87acfbcc-69
0.268
MAR-TRE-87acfbcc-74
0.266
MAR-TRE-87acfbcc-92
0.263
MAR-TRE-87acfbcc-85
0.262
MAR-TRE-87acfbcc-6
0.262
MAR-TRE-87acfbcc-27
0.258
MAR-TRE-87acfbcc-24
0.254
MAR-TRE-87acfbcc-42
0.246
MAR-TRE-87acfbcc-88
0.246
MAR-TRE-87acfbcc-80
0.246
MAR-TRE-87acfbcc-43
0.242
MAR-TRE-87acfbcc-66
0.242
MAR-TRE-87acfbcc-57
0.238
MAR-TRE-87acfbcc-82
0.238
MAR-TRE-87acfbcc-52
0.234
MAR-TRE-87acfbcc-1
0.234
MAR-TRE-87acfbcc-3
0.233
MAR-TRE-87acfbcc-60
0.231
MAR-TRE-87acfbcc-39
0.231
MAR-TRE-87acfbcc-17
0.229
MAR-TRE-87acfbcc-96
0.227
MAR-TRE-87acfbcc-23
0.225
MAR-TRE-87acfbcc-78
0.221
MAR-TRE-87acfbcc-77
0.217
MAR-TRE-87acfbcc-75
0.211
MAR-TRE-87acfbcc-31
0.203
MAR-TRE-a78003aa-11
0.200
MAR-TRE-87acfbcc-40
0.197
MAR-TRE-a78003aa-4
0.194
MAR-TRE-423310b6-81
0.194