Molecule ID: mol22581

SMILES: CC1C=C(C(=O)O)OC(C(=O)O)=C1

InChI: InChI=1S/C8H8O5/c1-4-2-5(7(9)10)13-6(3-4)8(11)12/h2-4H,1H3,(H,9,10)(H,11,12)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization