Molecule ID: mol30030

SMILES: CC1(O)c2cccc(O)c2C(=O)C2=C(O)C3(O)C(=O)C(C(N)=O)=C(O)CC3C(O)C21

InChI: InChI=1S/C20H19NO9/c1-19(29)6-3-2-4-8(22)10(6)15(25)12-13(19)14(24)7-5-9(23)11(18(21)28)16(26)20(7,30)17(12)27/h2-4,7,13-14,22-24,27,29-30H,5H2,1H3,(H2,21,28)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization