Molecule ID: mol30138

SMILES: COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C3C(O)=CC(O)=CC3(O)O2)cc(OC)c1O

InChI: InChI=1S/C23H26O13/c1-32-13-3-9(4-14(33-2)17(13)27)21-15(6-11-12(26)5-10(25)7-23(11,31)36-21)34-22-20(30)19(29)18(28)16(8-24)35-22/h3-7,16,18-20,22,24-31H,8H2,1-2H3/t16-,18-,19+,20-,22-,23?/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
9.40 AttenGpKa training set -2 » -3
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization