Molecular Properties | |
SMILES: | Oc1cc(O)c(CCNc2cnc(CCl)[nH]2)cc1O |
MW: | 283.07 |
Fraction sp3: | 0.25 |
HBA: | 5 |
HBD: | 5 |
Rotatable Bonds: | 5 |
TPSA: | 101.4 |
cLogP: | 1.92 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
catechol
hydroquinone
Filter6_benzyl_halide
Filter58_polyphenol2
2,4,5trihydroxyphenyl
dihydroxybenzene
catechol_A(92)
Alkyl Halide
MAR-TRE-87acfbcc-90
0.500
MAR-TRE-87acfbcc-81
0.493
MAR-TRE-87acfbcc-4
0.483
MAR-TRE-87acfbcc-44
0.470
MAR-TRE-87acfbcc-93
0.453
MAR-TRE-87acfbcc-55
0.435
MAR-TRE-87acfbcc-58
0.424
MAR-TRE-87acfbcc-45
0.413
MAR-TRE-87acfbcc-89
0.413
MAR-TRE-87acfbcc-86
0.410
MAR-TRE-87acfbcc-33
0.400
MAR-TRE-87acfbcc-49
0.391
MAR-TRE-87acfbcc-62
0.385
MAR-TRE-87acfbcc-61
0.375
MAR-TRE-87acfbcc-98
0.369
MAR-TRE-87acfbcc-34
0.366
MAR-TRE-87acfbcc-83
0.356
MAR-TRE-87acfbcc-32
0.343
MAR-TRE-87acfbcc-94
0.342
MAR-TRE-87acfbcc-76
0.338
MAR-TRE-87acfbcc-79
0.333
MAR-TRE-87acfbcc-72
0.319
MAR-TRE-87acfbcc-29
0.312
MAR-TRE-87acfbcc-73
0.311
MAR-TRE-87acfbcc-7
0.309
MAR-TRE-87acfbcc-12
0.308
MAR-TRE-87acfbcc-14
0.306
MAR-TRE-87acfbcc-36
0.303
MAR-TRE-87acfbcc-41
0.303
MAR-TRE-87acfbcc-38
0.299
MAR-TRE-d3c2bf0e-1
0.299
MAR-TRE-87acfbcc-63
0.297
MAR-TRE-87acfbcc-46
0.296
MAR-TRE-87acfbcc-13
0.294
MAR-TRE-87acfbcc-91
0.294
MAR-TRE-87acfbcc-37
0.290
MAR-TRE-87acfbcc-20
0.290
MAR-TRE-87acfbcc-15
0.290
MAR-TRE-87acfbcc-48
0.290
MAR-TRE-87acfbcc-2
0.288
MAR-TRE-87acfbcc-8
0.286
MAR-TRE-87acfbcc-47
0.286
MAR-TRE-87acfbcc-99
0.286
MAR-TRE-87acfbcc-11
0.286
MAR-TRE-87acfbcc-59
0.282
MAR-TRE-87acfbcc-70
0.279
MAR-TRE-87acfbcc-21
0.278
MAR-TRE-87acfbcc-50
0.278
MAR-TRE-87acfbcc-19
0.276
MAR-TRE-4f39ef4a-12
0.274
MAR-TRE-87acfbcc-16
0.274
MAR-TRE-87acfbcc-25
0.273
MAR-TRE-87acfbcc-51
0.273
MAR-TRE-87acfbcc-28
0.270
MAR-TRE-87acfbcc-53
0.269
MAR-TRE-87acfbcc-71
0.268
MAR-TRE-87acfbcc-22
0.267
MAR-TRE-85681e92-29
0.267
MAR-TRE-87acfbcc-67
0.267
MAR-TRE-87acfbcc-9
0.267
MAR-TRE-87acfbcc-87
0.267
MAR-TRE-87acfbcc-100
0.264
MAR-TRE-87acfbcc-35
0.263
MAR-TRE-87acfbcc-10
0.263
MAR-TRE-87acfbcc-65
0.262
MAR-TRE-87acfbcc-26
0.262
MAR-TRE-87acfbcc-95
0.260
MAR-TRE-87acfbcc-97
0.256
MAR-TRE-e86a56b5-51
0.250
MAR-TRE-87acfbcc-5
0.250
MAR-TRE-87acfbcc-74
0.244
MAR-TRE-87acfbcc-69
0.243
MAR-TRE-4f39ef4a-11
0.241
MAR-TRE-87acfbcc-6
0.240
MAR-TRE-87acfbcc-3
0.233
MAR-TRE-87acfbcc-68
0.230
MAR-TRE-87acfbcc-85
0.224
MAR-TRE-87acfbcc-92
0.222
MAR-TRE-87acfbcc-30
0.222
MAR-TRE-87acfbcc-57
0.221
MAR-TRE-87acfbcc-27
0.221
MAR-TRE-87acfbcc-1
0.220
MAR-TRE-87acfbcc-24
0.218
MAR-TRE-87acfbcc-64
0.218
MAR-TRE-87acfbcc-56
0.216
MAR-TRE-87acfbcc-39
0.215
MAR-TRE-87acfbcc-42
0.212
MAR-TRE-87acfbcc-88
0.211
MAR-TRE-87acfbcc-80
0.211
MAR-TRE-85681e92-47
0.208
MAR-TRE-87acfbcc-66
0.208
MAR-TRE-87acfbcc-78
0.207
MAR-TRE-87acfbcc-82
0.205
MAR-TRE-87acfbcc-77
0.205
MAR-TRE-c8530538-48
0.204
MAR-TRE-87acfbcc-52
0.203
MAR-TRE-aca67d11-92
0.200
MAR-TRE-87acfbcc-23
0.198
HUB-UNK-9845d277-1
0.196
SID-ELM-1f105489-13
0.195