Keyword(s): Human Metabolites
Molecule Category Free-form
UNII GLJ4AM3CWV
EPA CompTox DTXSID10157938

Structure

InChI Key OEXNQFWEJRSZBW-UHFFFAOYSA-N
Smiles CCOC(=O)n1ccc2c1cccc2
InChI
InChI=1S/C11H11NO2/c1-2-14-11(13)12-8-7-9-5-3-4-6-10(9)12/h3-8H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H11N1O2
Molecular Weight 189.08
AlogP 2.65
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 31.23
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 13307-67-0
NORMAN SUSDAT
FDA SRS GLJ4AM3CWV
PubChem 83328
ChemSpider 75188.0