Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4070085

Structure

InChI Key UHYDAQBNVKNRJR-UHFFFAOYSA-N
Smiles Clc1cc(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(Nc3cccc(Cl)c3)cc2)ccc1
InChI
InChI=1S/C26H16Cl2N2O2/c27-15-5-3-7-17(13-15)29-21-11-12-22(30-18-8-4-6-16(28)14-18)24-23(21)25(31)19-9-1-2-10-20(19)26(24)32/h1-14,29-30H

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H16Cl2N2O2
Molecular Weight 458.06
AlogP 7.26
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 58.2
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 64346-71-0
NORMAN SUSDAT
PubChem 116600
ChemSpider 104242.0