Molecule ID: mol22414

SMILES: O=C(O)CC1C(=O)O[C@@H]2CCC[C@H]12

InChI: InChI=1S/C9H12O4/c10-8(11)4-6-5-2-1-3-7(5)13-9(6)12/h5-7H,1-4H2,(H,10,11)/t5-,6?,7-/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization