Molecule ID: mol30066

SMILES: Cc1c2c(c(O)c3c(O)cccc13)C(=O)OC2C1C(O)C(=O)C(C(N)=O)=C(O)C1N(C)C

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

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization