Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 95RU6I7UXL
EPA CompTox DTXSID40206726

Structure

InChI Key OVYWMEWYEJLIER-UHFFFAOYSA-N
Smiles Oc1cc2cccnc2cc1
InChI
InChI=1S/C9H7NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h1-6,11H

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H7N1O1
Molecular Weight 145.05
AlogP 1.94
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 33.12
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 580-16-5
NORMAN SUSDAT
FDA SRS 95RU6I7UXL
PubChem 11374
ChemSpider 1913.0