Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NK9MZ6M6HG
EPA CompTox DTXSID20178573

Structure

InChI Key HVMRLFSFHWCUCG-UHFFFAOYSA-N
Smiles Nc1nc(=O)c(N=O)c(N)[nH]1
InChI
InChI=1S/C4H5N5O2/c5-2-1(9-11)3(10)8-4(6)7-2/h(H5,5,6,7,8,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H5N5O2
Molecular Weight 155.04
AlogP -0.43
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 128.21
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 2387-48-6
NORMAN SUSDAT
FDA SRS NK9MZ6M6HG
PubChem 75436
ChemSpider 67967.0