Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5WXK5F5SZY
EPA CompTox DTXSID00186898

Structure

InChI Key SJWHILBZPGQBJE-UHFFFAOYSA-N
Smiles CCc1cc(N)[nH+]cc1
InChI
InChI=1S/C7H10N2/c1-2-6-3-4-9-7(8)5-6/h3-5H,2H2,1H3,(H2,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H10N2
Molecular Weight 122.08
AlogP 1.06
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 39.64
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 33252-32-3
NORMAN SUSDAT
FDA SRS 5WXK5F5SZY
PubChem 118425
ChemSpider 105844.0