Keyword(s): Human Metabolites
Molecule Category Free-form
UNII PC6801C293
EPA CompTox DTXSID60167603

Structure

InChI Key QWZHDKGQKYEBKK-UHFFFAOYSA-N
Smiles Nc1cc2c(oc1=O)cccc2
InChI
InChI=1S/C9H7NO2/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5H,10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H7N1O2
Molecular Weight 161.05
AlogP 1.38
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 56.23
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 1635-31-0
NORMAN SUSDAT
FDA SRS PC6801C293
PubChem 74217
ChemSpider 66824.0