Molecule ID: mol26573

SMILES: CC1(C)C(/C=C/C=C/C=C2/Nc3ccc(S(=O)(=O)O)cc3C2(C)C)=Nc2ccc(C(=O)O)cc21

InChI: InChI=1S/C26H26N2O5S/c1-25(2)18-14-16(24(29)30)10-12-20(18)27-22(25)8-6-5-7-9-23-26(3,4)19-15-17(34(31,32)33)11-13-21(19)28-23/h5-15,28H,1-4H3,(H,29,30)(H,31,32,33)/b7-5+,8-6+,23-9+

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.10 AttenGpKa training set -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization