Molecule ID: mol11733

SMILES: CC(C)(C)c1ccc([S+]([O-])CC(=O)O)cc1

InChI: InChI=1S/C12H16O3S/c1-12(2,3)9-4-6-10(7-5-9)16(15)8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
2.77 QSARToolbox 0 » -1
2.77 QSARToolbox 0 » -1
2.77 IUPAC digitized pKa 0 » -1
2.77 AttenGpKa training set 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization