LigandBoxID:D03166

NAME:Bromodiphenhydramine hydrochloride;Bromazine hydrochloride;Bromanyl
SMILES: CN(CCOC(c2ccc(cc2)[Br])c1ccccc1)C

2D 3D


select 3D conformers:
SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D03166

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C17H21NOBr 335.265 1 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
1 1 -3.9780 -11.9470
LOGS AGGREGATOR_PROBABILITY CARCINOGENICITY_FN CARCINOGENICITY_FN_AD
-0.223685002E+01 0.297631156E-01 + 0.2563

Links to the same SMILES compounds

CHEMBL CHEMBL1200967 CHEMBL1201245
PUBCHEM 15736 23615605 24184829 2444 45266805
45266806 45266808 45266809 519514

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