Molecule ID: mol22590

SMILES: O=C(O)C[C@@]1(C(=O)O)O[C@@H]1C(=O)O

InChI: InChI=1S/C6H6O7/c7-2(8)1-6(5(11)12)3(13-6)4(9)10/h3H,1H2,(H,7,8)(H,9,10)(H,11,12)/t3-,6-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.59 AttenGpKa training set -1 » -2
4.09 AttenGpKa training set -2 » -3
5.98 AttenGpKa training set -2 » -3
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization