Molecule ID: mol18811

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

InChI: InChI=1S/C27H25F4N5O2/c28-22-19(23(29)25(31)36-24(22)30)13-10-16-8-11-18(12-9-16)35-27(38)20(32)7-4-14-34-26(37)21(33)15-17-5-2-1-3-6-17/h1-3,5-6,8-9,11-12,20-21H,4,7,14-15,32-33H2,(H,34,37)(H,35,38)/t20-,21-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization