Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5070369

Structure

InChI Key AKJJWOKXRZZDHV-UHFFFAOYSA-N
Smiles CCOCCOCCN(CC)c1cc(NC(=O)C)c(cc1)N=Nc1c(cc(cc1C#N)[N+](=O)[O-])C#N
InChI
InChI=1S/C24H27N7O5/c1-4-30(8-9-36-11-10-35-5-2)20-6-7-22(23(14-20)27-17(3)32)28-29-24-18(15-25)12-21(31(33)34)13-19(24)16-26/h6-7,12-14H,4-5,8-11H2,1-3H3,(H,27,32)/b29-28+

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H27N7O5
Molecular Weight 493.21
AlogP 5.24
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 169.73
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 65916-12-3
NORMAN SUSDAT
PubChem 105230
ChemSpider 94925.0