Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 518Y7AS4WL
EPA CompTox DTXSID7063974

Structure

InChI Key XVQGFGKAPKEUFT-UHFFFAOYSA-N
Smiles Cc1nc2c(o1)ccc(C)c2
InChI
InChI=1S/C9H9NO/c1-6-3-4-9-8(5-6)10-7(2)11-9/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9N1O1
Molecular Weight 147.07
AlogP 2.44
Hydrogen Bond Acceptor 2.0
Polar Surface Area 26.03
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 5676-58-4
NORMAN SUSDAT
FDA SRS 518Y7AS4WL
PubChem 21884
ChemSpider 20569.0