Molecule ID: mol17416

SMILES: O=S(=O)(CCCOCCc1ccccc1)CCNCCc1ccc(O)c2nc(O)sc12

InChI: InChI=1S/C22H28N2O5S2/c25-19-8-7-18(21-20(19)24-22(26)30-21)9-11-23-12-16-31(27,28)15-4-13-29-14-10-17-5-2-1-3-6-17/h1-3,5-8,23,25H,4,9-16H2,(H,24,26)

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
6.58 Baltruschat ChEMBL 1 » 0
8.00 OCHEM 0 » -1
8.55 Baltruschat ChEMBL 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization