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

Structure

InChI Key OPGJGRWULGFTOS-UHFFFAOYSA-N
Smiles Oc1nc(O)c(c(n1)C(=O)O)N(=O)=O
InChI
InChI=1S/C5H3N3O6/c9-3-2(8(13)14)1(4(10)11)6-5(12)7-3/h(H,10,11)(H2,6,7,9,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H3N3O6
Molecular Weight 201.0
AlogP -0.51
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 146.68
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 17687-24-0
NORMAN SUSDAT
PubChem 103442
ChemSpider 78695.0