Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40148915

Structure

InChI Key LELDJUYQEMKHJH-UHFFFAOYSA-N
Smiles COc1c(C)c(C)ncc1C
InChI
InChI=1S/C9H13NO/c1-6-5-10-8(3)7(2)9(6)11-4/h5H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H13N1O1
Molecular Weight 151.1
AlogP 2.02
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 22.12
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 109371-19-9
NORMAN SUSDAT
PubChem 127899
ChemSpider 113433.0