Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0067264

Structure

InChI Key BDJMCMGZOMQUMJ-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)S(=O)(=O)Nc1cc(Br)c(N)c2c1C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C21H15BrN2O4S/c1-11-6-8-12(9-7-11)29(27,28)24-16-10-15(22)19(23)18-17(16)20(25)13-4-2-3-5-14(13)21(18)26/h2-10,24H,23H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H15Br1N2O4S1
Molecular Weight 469.99
AlogP 3.92
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 106.33
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 26868-32-6
NORMAN SUSDAT
PubChem 117886
ChemSpider 105340.0