Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2069521

Structure

InChI Key SHONRZHXNYRHLZ-UHFFFAOYSA-N
Smiles Cc1cccc(Nc2cc(Br)c(N)c3c2C(=O)c2c(cccc2)C3=O)c1S(=O)(=O)O
InChI
InChI=1S/C21H15BrN2O5S/c1-10-5-4-8-14(21(10)30(27,28)29)24-15-9-13(22)18(23)17-16(15)19(25)11-6-2-3-7-12(11)20(17)26/h2-9,24H,23H2,1H3,(H,27,28,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H15Br1N2O5S1
Molecular Weight 485.99
AlogP 4.11
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 126.56
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 61886-54-2
NORMAN SUSDAT
PubChem 112769
ChemSpider 97932.0