Molecule ID: mol29990

SMILES: COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C(O)C(c1ccccc1O)O2

InChI: InChI=1S/C21H22O7/c1-10(2)8-9-12-15(23)21(27-3)17(25)14-16(24)18(26)20(28-19(12)14)11-6-4-5-7-13(11)22/h4-8,18,20,22-23,25-26H,9H2,1-3H3

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.58 AttenGpKa training set -1 » -2
11.97 AttenGpKa training set -3 » -4
13.87 AttenGpKa training set -3 » -4
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization