Molecule ID: mol17420

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

InChI: InChI=1S/C22H27N3O4S/c26-18-7-6-17(21-20(18)25-22(28)30-21)8-11-23-12-13-24-19(27)10-15-29-14-9-16-4-2-1-3-5-16/h1-7,23,26H,8-15H2,(H,24,27)(H,25,28)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization