Molecule ID: mol16723

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

InChI: InChI=1S/C19H17F4N5O2/c1-9(24)18(29)26-8-13(25)19(30)27-11-5-2-10(3-6-11)4-7-12-14(20)16(22)28-17(23)15(12)21/h2-3,5-6,9,13H,8,24-25H2,1H3,(H,26,29)(H,27,30)/t9-,13-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization