Molecule ID: mol294

SMILES: CO[C@@H]1CCN2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C#N)cc1

InChI: InChI=1S/C24H22FN3O3/c1-31-18-10-11-27-21(16-6-2-14(12-26)3-7-16)19-20(22(18)27)24(30)28(23(19)29)13-15-4-8-17(25)9-5-15/h2-9,18-22H,10-11,13H2,1H3/t18-,19+,20-,21+,22+/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization