Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0067006

Structure

InChI Key CWNHPGPSJLVQCK-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc(C#N)c(cc1)N=Nc1ccc(cc1)N(CCC#N)CCc1ccccc1
InChI
InChI=1S/C24H20N6O2/c25-14-4-15-29(16-13-19-5-2-1-3-6-19)22-9-7-21(8-10-22)27-28-24-12-11-23(30(31)32)17-20(24)18-26/h1-3,5-12,17H,4,13,15-16H2/b28-27+

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H20N6O2
Molecular Weight 424.16
AlogP 5.84
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 9.0
Polar Surface Area 118.68
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 24610-00-2
NORMAN SUSDAT
PubChem 90555
ChemSpider 81762.0