Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9069138

Structure

InChI Key REFHEJODAIDWGH-UHFFFAOYSA-N
Smiles Cn1oc(=O)c(C=O)c1c1ccccc1
InChI
InChI=1S/C11H9NO3/c1-12-10(8-5-3-2-4-6-8)9(7-13)11(14)15-12/h2-7H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H9N1O3
Molecular Weight 203.06
AlogP 1.46
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 52.21
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 56878-25-2
NORMAN SUSDAT
PubChem 92555
ChemSpider 83560.0