Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6067624

Structure

InChI Key YPOXGDJGKBXRFP-UHFFFAOYSA-N
Smiles OC(=O)c1ncncc1
InChI
InChI=1S/C5H4N2O2/c8-5(9)4-1-2-6-3-7-4/h1-3H,(H,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H4N2O2
Molecular Weight 124.03
AlogP 0.17
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 63.08
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 31462-59-6
NORMAN SUSDAT
PubChem 169306
ChemSpider 148073.0