Molecule ID: mol31018

SMILES: CC1=CC(=O)C(C(C)C)=C/C1=C(/c1cc(C(C)C)c(O)cc1C)c1ccccc1S(=O)(=O)O

InChI: InChI=1S/C27H30O5S/c1-15(2)20-13-22(17(5)11-24(20)28)27(19-9-7-8-10-26(19)33(30,31)32)23-14-21(16(3)4)25(29)12-18(23)6/h7-16,28H,1-6H3,(H,30,31,32)/b27-23-

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization