Molecule ID: mol17422

SMILES: O=S(=O)(CCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12

InChI: InChI=1S/C21H27N3O5S2/c25-18-7-6-17(20-19(18)24-21(26)30-20)8-10-22-11-12-23-31(27,28)15-14-29-13-9-16-4-2-1-3-5-16/h1-7,22-23,25H,8-15H2,(H,24,26)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization