Molecule ID: mol31055

SMILES: CC1=C(Br)C(O)C(Br)=CC1C1(c2cc(Br)c(O)c(Br)c2C)OS(=O)(=O)c2ccccc21

InChI: InChI=1S/C21H16Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,12,19,26-27H,1-2H3

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization