Molecule ID: mol311

SMILES: N#Cc1ccc([C@H]2[C@H]3C(O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CC(F)(F)CN32)cc1

InChI: InChI=1S/C23H20F3N3O2/c24-16-7-3-14(4-8-16)11-28-21(30)18-17-9-23(25,26)12-29(17)20(19(18)22(28)31)15-5-1-13(10-27)2-6-15/h1-8,17-20,22,31H,9,11-12H2/t17-,18-,19-,20-,22?/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.00 OCHEM 2 » 1
2.00 AvLiLuMoVe 2 » 1
2.00 Settimo 2 » 1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization