Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80192513

Structure

InChI Key OATYCBHROMXWJO-UHFFFAOYSA-N
Smiles Nc1ccc(Br)cc1C#N
InChI
InChI=1S/C7H5BrN2/c8-6-1-2-7(10)5(3-6)4-9/h1-3H,10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5Br1N2
Molecular Weight 195.96
AlogP 1.9
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 49.81
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 39263-32-6
NORMAN SUSDAT
PubChem 429740
ChemSpider 380102.0