Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4067484

Structure

InChI Key LVVFYTOJHMICTN-UHFFFAOYSA-N
Smiles COc1c(NC2CCCCC2)cc(NC(=O)C)c(c1)N=Nc1c(cc(cc1C#N)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C22H23N7O6/c1-13(30)24-17-10-19(25-15-6-4-3-5-7-15)21(35-2)11-18(17)26-27-22-14(12-23)8-16(28(31)32)9-20(22)29(33)34/h8-11,15,25H,3-7H2,1-2H3,(H,24,30)/b27-26+

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H23N7O6
Molecular Weight 481.17
AlogP 6.15
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 188.64
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 29633-66-7
NORMAN SUSDAT
PubChem 122428
ChemSpider 107166.0