Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7067114

Structure

InChI Key VGXVLVNJSSONHX-UHFFFAOYSA-N
Smiles CCC(=O)Nc1ccccc1C(=O)OC
InChI
InChI=1S/C11H13NO3/c1-3-10(13)12-9-7-5-4-6-8(9)11(14)15-2/h4-7H,3H2,1-2H3,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13N1O3
Molecular Weight 207.09
AlogP 2.47
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 58.89
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 25628-84-6
NORMAN SUSDAT
PubChem 117564
ChemSpider 105060.0