Keyword(s): Human Metabolites
Molecule Category Free-form
UNII R2O7EKY9G9
EPA CompTox DTXSID1061312

Structure

InChI Key BISHACNKZIBDFM-UHFFFAOYSA-N
Smiles Nc1c[nH]c(=O)[nH]c1=O
InChI
InChI=1S/C4H5N3O2/c5-2-1-6-4(9)7-3(2)8/h1H,5H2,(H2,6,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H5N3O2
Molecular Weight 127.04
AlogP -0.53
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Polar Surface Area 92.26
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 932-52-5
NORMAN SUSDAT
FDA SRS R2O7EKY9G9
PubChem 13611
ChemSpider 13022.0