Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6071409

Structure

InChI Key NGQZKLOOMICCSD-UHFFFAOYSA-N
Smiles OCCN(CCO)c1cc(NC(=O)c2ccccc2)c(cc1)N=Nc1c(Cl)cc(cc1)[N+](=O)[O-]
InChI
InChI=1S/C23H22ClN5O5/c24-19-14-18(29(33)34)7-8-20(19)26-27-21-9-6-17(28(10-12-30)11-13-31)15-22(21)25-23(32)16-4-2-1-3-5-16/h1-9,14-15,30-31H,10-13H2,(H,25,32)/b27-26+

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H22Cl1N5O5
Molecular Weight 483.13
AlogP 5.09
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 144.15
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 68310-06-5
NORMAN SUSDAT
PubChem 110019
ChemSpider 95149.0