Molecule ID: mol18303

SMILES: COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C#N)cccc12

InChI: InChI=1S/C22H18N4O3S/c1-29-20-12-15(26-30(2,27)28)10-11-19(20)25-22-16-7-3-4-9-18(16)24-21-14(13-23)6-5-8-17(21)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
4.87 OCHEM 1 » 0
4.87 Baltruschat ChEMBL 1 » 0
4.87 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization