Molecule ID: mol22620

SMILES: O=C(O)[C@H]1COC2OCC[C@@H](C(=O)O)[C@H]21

InChI: InChI=1S/C9H12O6/c10-7(11)4-1-2-14-9-6(4)5(3-15-9)8(12)13/h4-6,9H,1-3H2,(H,10,11)(H,12,13)/t4-,5+,6+,9?/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization