Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1069116

Structure

InChI Key BRFLEIZLMZUSSP-UHFFFAOYSA-N
Smiles CCCN(CCC)c1cc(NC(=O)C)c(cc1)N=Nc1c(cc(cc1C#N)[N+](=O)[O-])C#N
InChI
InChI=1S/C22H23N7O3/c1-4-8-28(9-5-2)18-6-7-20(21(12-18)25-15(3)30)26-27-22-16(13-23)10-19(29(31)32)11-17(22)14-24/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,25,30)/b27-26+

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H23N7O3
Molecular Weight 433.19
AlogP 5.99
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 151.27
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 56532-53-7
NORMAN SUSDAT
PubChem 92440
ChemSpider 83458.0