Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4069212

Structure

InChI Key QWXWAOYTVHNDMA-UHFFFAOYSA-N
Smiles CCN(CC)c1ccc(cc1)N=Nc1cc(OC)c(cc1OC)N=Nc1ccc(cc1)[N+](=O)[O-]
InChI
InChI=1S/C24H26N6O4/c1-5-29(6-2)19-11-7-17(8-12-19)25-27-21-15-24(34-4)22(16-23(21)33-3)28-26-18-9-13-20(14-10-18)30(31)32/h7-16H,5-6H2,1-4H3/b27-25+,28-26+

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H26N6O4
Molecular Weight 462.2
AlogP 7.29
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 10.0
Polar Surface Area 114.28
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 57943-75-6
NORMAN SUSDAT
PubChem 93897
ChemSpider 84749.0