Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00192752

Structure

InChI Key JHBFXWFPYWWMKA-UHFFFAOYSA-N
Smiles CCCCOC(=O)c1nc(C)ccc1
InChI
InChI=1S/C11H15NO2/c1-3-4-8-14-11(13)10-7-5-6-9(2)12-10/h5-7H,3-4,8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H15N1O2
Molecular Weight 193.11
AlogP 2.35
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 39.19
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 39640-52-3
NORMAN SUSDAT
PubChem 3016100
ChemSpider 2284104.0