Molecule ID: mol21381

SMILES: Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2ccccc2C#N)c1

InChI: InChI=1S/C18H19N5O4S/c1-13-9-15(26-8-4-7-22-23-18(20)21)11-16(10-13)27-28(24,25)17-6-3-2-5-14(17)12-19/h2-3,5-7,9-11H,4,8H2,1H3,(H4,20,21,23)/b22-7+

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization