Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8067492

Structure

InChI Key CZHGDRKVHVTOQZ-UHFFFAOYSA-N
Smiles CCN(CCN1C(=O)CCC1=O)c1cc(NC(=O)C)c(cc1)N=Nc1ccc(cc1)[N+](=O)[O-]
InChI
InChI=1S/C22H24N6O5/c1-3-26(12-13-27-21(30)10-11-22(27)31)18-8-9-19(20(14-18)23-15(2)29)25-24-16-4-6-17(7-5-16)28(32)33/h4-9,14H,3,10-13H2,1-2H3,(H,23,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H24N6O5
Molecular Weight 452.18
AlogP 4.59
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 141.07
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 29649-48-7
NORMAN SUSDAT
PubChem 122441
ChemSpider 109167.0