Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2066850

Structure

InChI Key PUOPSKXVSJHFJF-UHFFFAOYSA-N
Smiles COc1ccc(NC(=O)C)c(OC)c1
InChI
InChI=1S/C10H13NO3/c1-7(12)11-9-5-4-8(13-2)6-10(9)14-3/h4-6H,1-3H3,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13N1O3
Molecular Weight 195.09
AlogP 2.31
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 51.05
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 23042-75-3
NORMAN SUSDAT
PubChem 89972
ChemSpider 81219.0