Keyword(s): Human Metabolites
Molecule Category Free-form
UNII C6CX34C6YE
EPA CompTox DTXSID6070433

Structure

InChI Key SXMJAAZDNXOTAM-UHFFFAOYSA-N
Smiles ClC(=Nc1cc2c(cc1)C(=O)c1c(ccc(c1)N=C(Cl)c1ccccc1)C2=O)c1ccccc1
InChI
InChI=1S/C28H16Cl2N2O2/c29-27(17-7-3-1-4-8-17)31-19-11-13-21-23(15-19)25(33)22-14-12-20(16-24(22)26(21)34)32-28(30)18-9-5-2-6-10-18/h1-16H/b31-27-,32-28+

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H16Cl2N2O2
Molecular Weight 482.06
AlogP 7.1
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 58.86
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 66214-41-3
NORMAN SUSDAT
FDA SRS C6CX34C6YE
PubChem 105326
ChemSpider 95009.0