Molecule ID: mol22578

SMILES: O=C(O)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2

InChI: InChI=1S/C9H10O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-7H,3H2,(H,10,11)(H,12,13)/t4-,5+,6+,7-

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization