Molecule ID: mol29778

SMILES: Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)[C@@H](O)C2

InChI: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15?/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
9.00 AttenGpKa training set -1 » -2
10.20 AttenGpKa training set -2 » -3
12.20 AttenGpKa training set -4 » -5
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization