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

Structure

InChI Key DJZWNSRUEJSEEB-UHFFFAOYSA-N
Smiles [O-][N+](=O)NC1=NCCN1
InChI
InChI=1S/C3H6N4O2/c8-7(9)6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)

Physicochemical Descriptors

Property Name Value
Molecular Formula C3H6N4O2
Molecular Weight 130.05
AlogP -1.27
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 79.56
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 5465-96-3
NORMAN SUSDAT