Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90186382

Structure

InChI Key LOTMIRVNJTVTSU-UHFFFAOYSA-N
Smiles CC(C)(C)c1ccc(C#N)c(c1)C#N
InChI
InChI=1S/C12H12N2/c1-12(2,3)11-5-4-9(7-13)10(6-11)8-14/h4-6H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H12N2
Molecular Weight 184.1
AlogP 2.73
Hydrogen Bond Acceptor 2.0
Polar Surface Area 47.58
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 32703-80-3
NORMAN SUSDAT
PubChem 122931
ChemSpider 109576.0