Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1066601

Structure

InChI Key WDRXFPOGKSGHFM-UHFFFAOYSA-N
Smiles CCCOc1ccc(NC(=O)C)cc1
InChI
InChI=1S/C11H15NO2/c1-3-8-14-11-6-4-10(5-7-11)12-9(2)13/h4-7H,3,8H2,1-2H3,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H15N1O2
Molecular Weight 193.11
AlogP 3.08
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 41.82
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 20367-32-2
NORMAN SUSDAT
PubChem 88510
ChemSpider 79861.0