Keyword(s): Human Metabolites
Molecule Category Free-form
UNII UMF993R62F
EPA CompTox DTXSID10210097

Structure

InChI Key APVBPNQCNREQQD-UHFFFAOYSA-N
Smiles CCc1c(CC)cncc1
InChI
InChI=1S/C9H13N/c1-3-8-5-6-10-7-9(8)4-2/h5-7H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H13N1
Molecular Weight 135.1
AlogP 2.21
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 12.89
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 612-11-3
NORMAN SUSDAT
FDA SRS UMF993R62F
PubChem 69151
ChemSpider 62366.0