Molecule ID: mol16925

SMILES: COc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3ccc(C#N)cc3)ccc12

InChI: InChI=1S/C28H27FN4O/c1-34-28-10-8-24(29)17-23(28)19-31-12-2-13-32-26-11-14-33-27-16-22(7-9-25(26)27)15-20-3-5-21(18-30)6-4-20/h3-11,14,16-17,31H,2,12-13,15,19H2,1H3,(H,32,33)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization