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

Structure

InChI Key CZSZIOSUSBHROZ-UHFFFAOYSA-N
Smiles CCOc1ccc(c(c1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
InChI
InChI=1S/C8H7N3O7/c1-2-18-6-4-3-5(9(12)13)7(10(14)15)8(6)11(16)17/h3-4H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7N3O7
Molecular Weight 257.03
AlogP 1.81
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 5.0
Polar Surface Area 138.65
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 4732-14-3
NORMAN SUSDAT