Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key CWGRCRZFJOXQFV-UHFFFAOYSA-N
Smiles Brc1ccc2c3ccc(Br)cc3C(=O)c2c1
InChI
InChI=1S/C13H6Br2O/c14-7-1-3-9-10-4-2-8(15)6-12(10)13(16)11(9)5-7/h1-6H

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H6Br2O1
Molecular Weight 335.88
AlogP 4.42
Hydrogen Bond Acceptor 1.0
Polar Surface Area 17.07
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 14348-75-5
NORMAN SUSDAT