Molecule ID: mol22633

SMILES: O=C(O)[C@@H]1[C@@H]2C[C@H]([C@@H]1C(=O)O)[C@H]1[C@H]3CC[C@H](C3)[C@@H]21

InChI: InChI=1S/C14H18O4/c15-13(16)11-7-4-8(12(11)14(17)18)10-6-2-1-5(3-6)9(7)10/h5-12H,1-4H2,(H,15,16)(H,17,18)/t5-,6+,7-,8+,9+,10-,11-,12+

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization