Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50240777

Structure

InChI Key QJLCMWNBAWWWHS-UHFFFAOYSA-N
Smiles Oc1c2ncccc2c(CCBr)cc1
InChI
InChI=1S/C11H10BrNO/c12-6-5-8-3-4-10(14)11-9(8)2-1-7-13-11/h1-4,7,14H,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H10Br1N1O1
Molecular Weight 250.99
AlogP 2.88
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 33.12
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 94136-01-3
NORMAN SUSDAT
PubChem 3023742
ChemSpider 2289835.0