Molecule ID: mol29963

SMILES: CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1ccc(S(C)(=O)=O)cc1

InChI: InChI=1S/C20H17FO4S/c1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9+

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization