Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0068319

Structure

InChI Key KHABYXGVKDDLGT-UHFFFAOYSA-N
Smiles CCn1c(=O)c2cccc3c(Br)ccc1c23
InChI
InChI=1S/C13H10BrNO/c1-2-15-11-7-6-10(14)8-4-3-5-9(12(8)11)13(15)16/h3-7H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H10Br1N1O1
Molecular Weight 274.99
AlogP 3.58
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.31
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 41503-32-6
NORMAN SUSDAT
PubChem 170525
ChemSpider 149090.0