Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BTZ4BG8Z8D
EPA CompTox DTXSID20167285

Structure

InChI Key LIEQVZZZYLHNRH-UHFFFAOYSA-N
Smiles Cc1cnc(cc1)C#N
InChI
InChI=1S/C7H6N2/c1-6-2-3-7(4-8)9-5-6/h2-3,5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6N2
Molecular Weight 118.05
AlogP 1.26
Hydrogen Bond Acceptor 2.0
Polar Surface Area 36.68
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 1620-77-5
NORMAN SUSDAT
FDA SRS BTZ4BG8Z8D
PubChem 74183
ChemSpider 66792.0