Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9072608

Structure

InChI Key ARSKJXYLLONUAJ-UHFFFAOYSA-N
Smiles CCCCN(CCOC(=O)C)c1cc(C)c(cc1)N=Nc1c(cc(cc1C#N)[N+](=O)[O-])C#N
InChI
InChI=1S/C23H24N6O4/c1-4-5-8-28(9-10-33-17(3)30)20-6-7-22(16(2)11-20)26-27-23-18(14-24)12-21(29(31)32)13-19(23)15-25/h6-7,11-13H,4-5,8-10H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H24N6O4
Molecular Weight 448.19
AlogP 5.23
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 10.0
Polar Surface Area 144.98
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 72828-64-9
NORMAN SUSDAT
PubChem 166304
ChemSpider 145595.0