Molecule ID: mol18814

SMILES: N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1

InChI: InChI=1S/C28H27F4N5O2/c29-23-20(24(30)26(32)37-25(23)31)14-11-17-9-12-19(13-10-17)36-28(39)21(33)8-4-5-15-35-27(38)22(34)16-18-6-2-1-3-7-18/h1-3,6-7,9-10,12-13,21-22H,4-5,8,15-16,33-34H2,(H,35,38)(H,36,39)/t21-,22-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization