Molecule ID: mol23117

SMILES: O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1

InChI: InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)5(2-3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.38 OCHEM -1 » -2
2.38 OCHEM -1 » -2
2.38 AttenGpKa training set -1 » -2
3.51 AttenGpKa training set -3 » -4
4.44 AttenGpKa training set -3 » -4
5.81 AttenGpKa training set -3 » -4
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization