Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10194803

Structure

InChI Key OQNDNGDJFBXUID-UHFFFAOYSA-N
Smiles CCc1c(N)[nH+]c(C)cc1
InChI
InChI=1S/C8H12N2/c1-3-7-5-4-6(2)10-8(7)9/h4-5H,3H2,1-2H3,(H2,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12N2
Molecular Weight 136.1
AlogP 1.53
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 38.91
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 41995-31-7
NORMAN SUSDAT
PubChem 3016311
ChemSpider 2284275.0