Molecule ID: mol31057

SMILES: Cc1cc(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)c(Br)c(O)c1Br

InChI: InChI=1S/C21H14Br4O5S/c1-9-7-13(18(25)20(27)16(9)23)21(12-8-14(22)19(26)17(24)10(12)2)11-5-3-4-6-15(11)31(28,29)30-21/h3-8,26-27H,1-2H3

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
4.62 AttenGpKa training set 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization