Molecule ID: mol293

SMILES: CO[C@H]1C[C@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C#N)cc3)N2C1

InChI: InChI=1S/C24H22FN3O3/c1-31-18-10-19-20-21(22(27(19)13-18)16-6-2-14(11-26)3-7-16)24(30)28(23(20)29)12-15-4-8-17(25)9-5-15/h2-9,18-22H,10,12-13H2,1H3/t18-,19-,20-,21-,22-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization