Molecule ID: mol16114

SMILES: CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)F)C(=O)NC1(C#N)CC1

InChI: InChI=1S/C25H29F2N3O3S/c1-16(2)14-21(24(31)30-25(15-28)12-13-25)29-22(23(26)27)19-6-4-17(5-7-19)18-8-10-20(11-9-18)34(3,32)33/h4-11,16,21-23,29H,12-14H2,1-3H3,(H,30,31)/t21-,22-/m0/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
2.70 Baltruschat ChEMBL 2 » 1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization