Molecule ID: mol30986

SMILES: Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c(O)c1O

InChI: InChI=1S/C20H15NO8/c1-6-7-3-2-4-9(22)12(7)16(25)14-11(6)18(29-20(14)28)8-5-10(23)13(19(21)27)17(26)15(8)24/h2-5,18,22-26H,1H3,(H2,21,27)/t18-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
4.60 AttenGpKa training set 0 » -1
7.50 AttenGpKa training set -2 » -3
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization