Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10871460

Structure

InChI Key USWHHVUCKNMIRS-UHFFFAOYSA-N
Smiles N=1C=CC(=CC1)C2CC=CCC2
InChI
InChI=1/C11H13N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-2,6-10H,3-5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13N
Molecular Weight 159.1
AlogP 2.91
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 12.89
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 70644-46-1
NORMAN SUSDAT
PubChem 112215