Molecule ID: mol30005

SMILES: Cc1c2c(c(O)c3c(O)cccc13)C(=O)OC2C1CC(O)=C(C(N)=O)C(=O)C1O

InChI: InChI=1S/C20H17NO8/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/h2-4,8,15,18,22-25H,5H2,1H3,(H2,21,27)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization