Molecule ID: mol22632

SMILES: O=C(O)CN(CC(=O)O)c1ccc(Cl)cc1

InChI: InChI=1S/C10H10ClNO4/c11-7-1-3-8(4-2-7)12(5-9(13)14)6-10(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization