Molecule ID: mol22614

SMILES: O=C1C[C@@H]2[C@@H](C(=O)O)[C@H](C(=O)O)C[C@@H]2O1

InChI: InChI=1S/C9H10O6/c10-6-2-3-5(15-6)1-4(8(11)12)7(3)9(13)14/h3-5,7H,1-2H2,(H,11,12)(H,13,14)/t3-,4+,5-,7+/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization