Molecule ID: mol30068

SMILES: Cc1c2c(c(O)c3c(O)cccc13)C(=O)OC2C1(O)CC(N(C)C)C(O)=C(C(N)=O)C1=O

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

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization