Molecule ID: mol18279

SMILES: COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(C#N)ccc12

InChI: InChI=1S/C22H18N4O3S/c1-29-21-12-15(26-30(2,27)28)8-10-19(21)25-22-16-5-3-4-6-18(16)24-20-11-14(13-23)7-9-17(20)22/h3-12,26H,1-2H3,(H,24,25)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization