Molecule ID: mol29724

SMILES: O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21

InChI: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.70 AttenGpKa training set -1 » -2
7.27 OCHEM -1 » -2
9.10 AttenGpKa training set -2 » -3
10.40 OCHEM -2 » -3
13.05 AttenGpKa training set -2 » -3
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization