Molecule ID: mol18812

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

InChI: InChI=1S/C21H21F4N5O2/c1-11(26)20(31)28-10-2-3-15(27)21(32)29-13-7-4-12(5-8-13)6-9-14-16(22)18(24)30-19(25)17(14)23/h4-5,7-8,11,15H,2-3,10,26-27H2,1H3,(H,28,31)(H,29,32)/t11-,15-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization