Keyword(s): Human Metabolites
Molecule Category Free-form
UNII S497LCF9C9
EPA CompTox DTXSID7046542

Structure

InChI Key KVYGGMBOZFWZBQ-UHFFFAOYSA-N
Smiles O=C(OCc1ccccc1)c2cccnc2
InChI
InChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H11N1O2
Molecular Weight 213.08
AlogP 2.44
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 39.19
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 94-44-0
NORMAN SUSDAT
FDA SRS S497LCF9C9
PubChem 7191
ChemSpider 6923.0