Molecule ID: mol37578

SMILES: O=C1C(Br)=CC(=Nc2ccc(O)c(S(=O)(=O)O)c2)C=C1Br

InChI: InChI=1S/C12H7Br2NO5S/c13-8-3-7(4-9(14)12(8)17)15-6-1-2-10(16)11(5-6)21(18,19)20/h1-5,16H,(H,18,19,20)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.07 QSARToolbox -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization