Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6068060

Structure

InChI Key FTAMTADBFJSWRE-UHFFFAOYSA-N
Smiles CNCc1ccc(N)cc1
InChI
InChI=1S/C8H12N2/c1-10-6-7-2-4-8(9)5-3-7/h2-5,10H,6,9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12N2
Molecular Weight 136.1
AlogP 0.99
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 38.05
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 38020-69-8
NORMAN SUSDAT
PubChem 123471
ChemSpider 65727.0