Molecule ID: mol16722

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

InChI: InChI=1S/C25H21F4N5O2/c26-20-17(21(27)23(29)34-22(20)28)11-8-14-6-9-16(10-7-14)33-25(36)19(31)13-32-24(35)18(30)12-15-4-2-1-3-5-15/h1-7,9-10,18-19H,12-13,30-31H2,(H,32,35)(H,33,36)/t18-,19-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.30 Baltruschat ChEMBL 2 » 1
7.80 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization