Molecule ID: mol30065

SMILES: Cc1c2c(c(O)c3c(O)cccc13)C(=O)C1(O)C(=O)C(C(N)=O)=C(O)C(N(C)C)C1C2O

InChI: InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,14-15,17,25-28,32H,1-3H3,(H2,23,31)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization