Molecule ID: mol22842

SMILES: COc1c(C(=O)O)cccc1C(=O)O

InChI: InChI=1S/C9H8O5/c1-14-7-5(8(10)11)3-2-4-6(7)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization