Molecule ID: mol275

SMILES: O=S(=O)(CCN1CC[C@H](Cc2ccccc2)[C@H](O)C1)c1ccc(O)cc1

InChI: InChI=1S/C20H25NO4S/c22-18-6-8-19(9-7-18)26(24,25)13-12-21-11-10-17(20(23)15-21)14-16-4-2-1-3-5-16/h1-9,17,20,22-23H,10-15H2/t17-,20-/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization