Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30862673

Structure

InChI Key KVGVQTOQSNJTJI-UHFFFAOYSA-N
Smiles O=C1NC(=O)C=2N=NNC2N1
InChI
InChI=1/C4H3N5O2/c10-3-1-2(8-9-7-1)5-4(11)6-3/h(H3,5,6,7,8,9,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H3N5O2
Molecular Weight 153.03
AlogP -0.84
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Polar Surface Area 107.81
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 1468-26-4
NORMAN SUSDAT