Molecule ID: mol23014

SMILES: COC(=O)c1cc(Cl)c(O)c(C(=O)O)c1

InChI: InChI=1S/C9H7ClO5/c1-15-9(14)4-2-5(8(12)13)7(11)6(10)3-4/h2-3,11H,1H3,(H,12,13)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization