Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ZS9E5563TQ
EPA CompTox DTXSID80176590

Structure

InChI Key DRDJDNORXOOBHR-UHFFFAOYSA-N
Smiles Cc1nc(=O)c(N=O)c(N)[nH]1
InChI
InChI=1S/C5H6N4O2/c1-2-7-4(6)3(9-11)5(10)8-2/h1H3,(H3,6,7,8,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H6N4O2
Molecular Weight 154.05
AlogP 0.47
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 101.46
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 2209-72-5
NORMAN SUSDAT
FDA SRS ZS9E5563TQ
PubChem 75162
ChemSpider 67710.0