Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40469894

Structure

InChI Key HBLPYXIZPMDWIO-UHFFFAOYSA-N
Smiles CNCc1cccc(N)c1
InChI
InChI=1S/C8H12N2/c1-10-6-7-3-2-4-8(9)5-7/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 18759-96-1
NORMAN SUSDAT
PubChem 11643936
ChemSpider 9818675.0