Molecule ID: mol2737

SMILES: CCc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)C2C(C1=O)[C@@]1(C)CC[C@]2(C)[S+]1[O-]

InChI: InChI=1S/C25H25ClO3S/c1-4-14-5-6-16(15-7-9-17(26)10-8-15)13-18(14)19-22(27)20-21(23(19)28)25(3)12-11-24(20,2)30(25)29/h5-10,13,19-21H,4,11-12H2,1-3H3/t19?,20?,21?,24-,25+,30?

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.75 Caine 0 » -1
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Charge States and Microspecies Visualization