Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8066139

Structure

InChI Key JGCDYYAXNUYBHB-UHFFFAOYSA-N
Smiles CCC(=O)c1ccc(NC(=O)C)cc1
InChI
InChI=1S/C11H13NO2/c1-3-11(14)9-4-6-10(7-5-9)12-8(2)13/h4-7H,3H2,1-2H3,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13N1O2
Molecular Weight 191.09
AlogP 2.89
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 49.66
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 16960-49-9
NORMAN SUSDAT
PubChem 85655
ChemSpider 77249.0