Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10965954

Structure

InChI Key CTDZUHPRCRCVDS-UHFFFAOYSA-N
Smiles [O-][N+]1=CNC2=NC=NC2=C1O
InChI
InChI=1/C5H4N4O2/c10-5-3-4(7-1-6-3)8-2-9(5)11/h1-2,10H,(H,6,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H5N4O2
Molecular Weight 152.03
AlogP -0.7
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Polar Surface Area 88.74
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 5167-14-6
NORMAN SUSDAT