Keyword(s): Human Metabolites
Molecule Category Free-form
UNII B7J3O076OT
EPA CompTox DTXSID7061061

Structure

InChI Key UNBOSJFEZZJZLR-PFONDFGASA-N
Smiles Nc1ccc(cc1)N=Nc2ccc(cc2)[N+]([O-])=O
InChI
InChI=1S/C12H10N4O2/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)16(17)18/h1-8H,13H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H10N4O2
Molecular Weight 242.08
AlogP 3.59
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 93.88
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 730-40-5
NORMAN SUSDAT
FDA SRS B7J3O076OT
ChemSpider 35804572.0