Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6069872

Structure

InChI Key VNAXPGFEMFHYOF-UHFFFAOYSA-N
Smiles CCN(CCN1C(=O)CCC1=O)c1cc(NC(=O)C)c(cc1)N=Nc1cc(Cl)c(cc1)[N+](=O)[O-]
InChI
InChI=1S/C22H23ClN6O5/c1-3-27(10-11-28-21(31)8-9-22(28)32)16-5-6-18(19(13-16)24-14(2)30)26-25-15-4-7-20(29(33)34)17(23)12-15/h4-7,12-13H,3,8-11H2,1-2H3,(H,24,30)/b26-25-

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H23Cl1N6O5
Molecular Weight 486.14
AlogP 5.25
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 141.07
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 63467-18-5
NORMAN SUSDAT
PubChem 113254
ChemSpider 101501.0