Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5067845

Structure

InChI Key DZQBPRXAQZNPHZ-UHFFFAOYSA-N
Smiles CCN(CC)c1ccc(N=Nc2c3ccccc3c(cc2)N=Nc2ccc(cc2)[N+](=O)[O-])c(C)c1
InChI
InChI=1S/C27H26N6O2/c1-4-32(5-2)22-14-15-25(19(3)18-22)29-31-27-17-16-26(23-8-6-7-9-24(23)27)30-28-20-10-12-21(13-11-20)33(34)35/h6-18H,4-5H2,1-3H3/b30-28+,31-29?

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H26N6O2
Molecular Weight 466.21
AlogP 8.73
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 8.0
Polar Surface Area 95.82
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 34446-26-9
NORMAN SUSDAT
PubChem 118685
ChemSpider 106062.0