Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1065978

Structure

InChI Key KENBLFRKIMERGS-UHFFFAOYSA-N
Smiles O=C1c2ccccc2C(=O)c2c(Nc3ccc(cc3)S(=O)(=O)c3ccccc3)cccc12
InChI
InChI=1S/C26H17NO4S/c28-25-20-9-4-5-10-21(20)26(29)24-22(25)11-6-12-23(24)27-17-13-15-19(16-14-17)32(30,31)18-7-2-1-3-8-18/h1-16,27H

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H17N1O4S1
Molecular Weight 439.09
AlogP 5.04
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 80.31
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 15958-61-9
NORMAN SUSDAT
PubChem 85206
ChemSpider 76841.0