Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7SWE4B4CY2
EPA CompTox DTXSID8065036

Structure

InChI Key KJMRWDHBVCNLTQ-UHFFFAOYSA-N
Smiles Cn1c(=O)oc(=O)c2ccccc12
InChI
InChI=1S/C9H7NO3/c1-10-7-5-3-2-4-6(7)8(11)13-9(10)12/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H7N1O3
Molecular Weight 177.04
AlogP 0.49
Hydrogen Bond Acceptor 4.0
Polar Surface Area 52.21
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 10328-92-4
NORMAN SUSDAT
FDA SRS 7SWE4B4CY2
PubChem 25160
ChemSpider 23504.0