Molecule ID: mol30115

SMILES: COc1cc([C@@H]2[C@H]3CO[C@]4(O)C(=O)[C@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@H]34)ccc1O

InChI: InChI=1S/C25H22O10/c1-33-16-4-9(2-3-14(16)27)18-11-7-12(20-13(18)8-34-25(20,32)24(11)31)23-22(30)21(29)19-15(28)5-10(26)6-17(19)35-23/h2-7,11,13,18,20,22-23,26-28,30,32H,8H2,1H3/t11-,13+,18-,20+,22-,23+,25-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.64 AttenGpKa training set -1 » -2
7.78 AttenGpKa training set 0 » -1
9.66 AttenGpKa training set -2 » -3
10.71 AttenGpKa training set -2 » -3
12.26 AttenGpKa training set -4 » -5
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization