Molecule ID: mol286

SMILES: N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1

InChI: InChI=1S/C23H19F2N3O2/c24-15-6-3-13(4-7-15)12-28-22(29)19-18-2-1-9-27(18)21(20(19)23(28)30)16-8-5-14(11-26)10-17(16)25/h3-8,10,18-21H,1-2,9,12H2/t18-,19-,20-,21-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
4.16 AttenGpKa training set 1 » 0
4.20 OCHEM 1 » 0
4.20 Settimo 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization