Molecule ID: mol22658

SMILES: O=C(O)CN(CC(=O)O)c1cccc(S(=O)(=O)O)c1

InChI: InChI=1S/C10H11NO7S/c12-9(13)5-11(6-10(14)15)7-2-1-3-8(4-7)19(16,17)18/h1-4H,5-6H2,(H,12,13)(H,14,15)(H,16,17,18)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization