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

Structure

InChI Key JBEHAOGLPHSQSL-UHFFFAOYSA-N
Smiles CCOC(=O)c1n[n-]nn1
InChI
InChI=1S/C4H6N4O2/c1-2-10-4(9)3-5-7-8-6-3/h2H2,1H3,(H,5,6,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H6N4O2
Molecular Weight 142.05
AlogP -0.62
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 80.76
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 96107-94-7
NORMAN SUSDAT