Keyword(s): Human Metabolites
Molecule Category Free-form
UNII CW63KV6YGG
EPA CompTox DTXSID90198980

Structure

InChI Key XEPBRDBFOSKYCF-UHFFFAOYSA-N
Smiles Nc1c([nH]cn1)C#N
InChI
InChI=1S/C4H4N4/c5-1-3-4(6)8-2-7-3/h2H,6H2,(H,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H4N4
Molecular Weight 108.04
AlogP -0.14
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Polar Surface Area 78.49
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 5098-11-3
NORMAN SUSDAT
FDA SRS CW63KV6YGG
PubChem 78777
ChemSpider 71116.0