Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3TMN4XTM2N
EPA CompTox DTXSID90215707

Structure

InChI Key ISMUWQMUWFPFBZ-UHFFFAOYSA-N
Smiles Nc1ccc2C(=O)OCc2c1
InChI
InChI=1S/C8H7NO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3H,4,9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7N1O2
Molecular Weight 149.05
AlogP 0.94
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 52.32
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 65399-05-5
NORMAN SUSDAT
FDA SRS 3TMN4XTM2N
PubChem 720669
ChemSpider 223920.0