Molecule ID: mol18815

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

InChI: InChI=1S/C22H23F4N5O2/c1-12(27)21(32)29-11-3-2-4-16(28)22(33)30-14-8-5-13(6-9-14)7-10-15-17(23)19(25)31-20(26)18(15)24/h5-6,8-9,12,16H,2-4,11,27-28H2,1H3,(H,29,32)(H,30,33)/t12-,16-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization