Molecule ID: mol277

SMILES: N#Cc1ccc([C@H]2[C@H]3C(=O)N(CC4=CCC(F)C=C4)C(=O)[C@H]3[C@@H]3CCCN32)cc1

InChI: InChI=1S/C23H22FN3O2/c24-17-9-5-15(6-10-17)13-27-22(28)19-18-2-1-11-26(18)21(20(19)23(27)29)16-7-3-14(12-25)4-8-16/h3-9,17-21H,1-2,10-11,13H2/t17?,18-,19-,20-,21-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
4.50 OCHEM 1 » 0
4.50 Settimo 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization