Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Y4Z93Y93WJ
EPA CompTox DTXSID80179182

Structure

InChI Key LEWZOBYWGWKNCK-UHFFFAOYSA-N
Smiles Nc1cc2c(CCC2)cc1
InChI
InChI=1S/C9H11N/c10-9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3,10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11N1
Molecular Weight 133.09
AlogP 1.76
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 26.02
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 24425-40-9
NORMAN SUSDAT
FDA SRS Y4Z93Y93WJ
PubChem 90496
ChemSpider 81705.0