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

Structure

InChI Key CYVGXZXZEVRYHM-UHFFFAOYSA-N
Smiles [H+].[Br-].CC(CN)n1cncc1[N+]([O-])=O
InChI
InChI=1S/C6H10N4O2/c1-5(2-7)9-4-8-3-6(9)10(11)12/h3-5H,2,7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H10N4O2
Molecular Weight 170.08
AlogP 0.31
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 86.98
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 55455-38-4
NORMAN SUSDAT