Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80159727

Structure

InChI Key KQBVVLOYXDVATK-UHFFFAOYSA-N
Smiles C1CCc2c(C1)[nH]cc2
InChI
InChI=1S/C8H11N/c1-2-4-8-7(3-1)5-6-9-8/h5-6,9H,1-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H11N1
Molecular Weight 121.09
AlogP 1.89
Hydrogen Bond Donor 1.0
Polar Surface Area 15.79
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 13618-91-2
NORMAN SUSDAT
PubChem 97429
ChemSpider 87938.0