Keyword(s): Human Metabolites
Molecule Category Free-form
UNII N20PKL6AON
EPA CompTox DTXSID20224084

Structure

InChI Key XBYKGSPCVQTMGF-UHFFFAOYSA-N
Smiles CCC(=O)n1ccc2c1cccc2
InChI
InChI=1S/C11H11NO/c1-2-11(13)12-8-7-9-5-3-4-6-10(9)12/h3-8H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H11N1O1
Molecular Weight 173.08
AlogP 2.69
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 22.0
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 73747-53-2
NORMAN SUSDAT
FDA SRS N20PKL6AON
PubChem 52373
ChemSpider 47358.0