Molecule ID: mol30114

SMILES: COc1cc(C2Oc3c(O)cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)cc3C2CO)ccc1O

InChI: InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.52 AttenGpKa training set -1 » -2
7.22 AttenGpKa training set -1 » -2
8.96 AttenGpKa training set -3 » -4
10.17 AttenGpKa training set -3 » -4
11.89 AttenGpKa training set -5 » -6
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization