Molecule ID: mol30009

SMILES: CC1(O)c2cccc(O)c2C(=O)C2=C(O)C3C(=O)C(C(N)=O)=C(O)CC3C(O)C21

InChI: InChI=1S/C20H19NO8/c1-20(29)7-3-2-4-8(22)11(7)18(27)13-14(20)15(24)6-5-9(23)12(19(21)28)16(25)10(6)17(13)26/h2-4,6,10,14-15,22-24,26,29H,5H2,1H3,(H2,21,28)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization