Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BGX2I4IB38
EPA CompTox DTXSID50203180

Structure

InChI Key GSXISOIYTHIBLC-UHFFFAOYSA-N
Smiles Nc1n[nH]c(CC#N)c1C#N
InChI
InChI=1S/C6H5N5/c7-2-1-5-4(3-8)6(9)11-10-5/h1H2,(H3,9,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H5N5
Molecular Weight 147.05
AlogP -0.24
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 103.01
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 54711-21-6
NORMAN SUSDAT
FDA SRS BGX2I4IB38
PubChem 95185
ChemSpider 85890.0