Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70200959

Structure

InChI Key LVUQCTGSDJLWCE-UHFFFAOYSA-N
Smiles O=C1CCCN1Cc1ccccc1
InChI
InChI=1S/C11H13NO/c13-11-7-4-8-12(11)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13N1O1
Molecular Weight 175.1
AlogP 1.81
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 20.31
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 5291-77-0
NORMAN SUSDAT
PubChem 79176
ChemSpider 63085.0