Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20157489

Structure

InChI Key BYUOBSUZYQAFJM-UHFFFAOYSA-N
Smiles O=c1[nH]c2c([nH]1)c(=O)nc[nH]2
InChI
InChI=1S/C5H4N4O2/c10-4-2-3(6-1-7-4)9-5(11)8-2/h1H,(H3,6,7,8,9,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H4N4O2
Molecular Weight 152.03
AlogP -0.24
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Polar Surface Area 94.92
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 13231-00-0
NORMAN SUSDAT
PubChem 83252
ChemSpider 75117.0