Molecule ID: mol336

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

InChI: InChI=1S/C24H23F4N3O2/c25-17-9-5-15(6-10-17)13-31-22(32)19-20(23(31,33)24(26,27)28)18-2-1-11-30(18)21(19)16-7-3-14(12-29)4-8-16/h3-9,17-21,33H,1-2,10-11,13H2/t17?,18-,19-,20-,21-,23+/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
5.50 OCHEM 1 » 0
5.50 Settimo 1 » 0
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Charge States and Microspecies Visualization