Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0065777

Structure

InChI Key JSCNDCWUFHAJQL-UHFFFAOYSA-N
Smiles OC(=O)c1c(O)cc2[nH]c3c(cccc3)c2c1
InChI
InChI=1S/C13H9NO3/c15-12-6-11-8(5-9(12)13(16)17)7-3-1-2-4-10(7)14-11/h1-6,14-15H,(H,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H9N1O3
Molecular Weight 227.06
AlogP 2.72
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 73.32
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 14501-64-5
NORMAN SUSDAT
PubChem 84481
ChemSpider 76210.0