Molecule ID: mol274

SMILES: O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCC[C@H]21

InChI: InChI=1S/C22H21FN2O2/c23-16-10-8-14(9-11-16)13-25-21(26)18-17-7-4-12-24(17)20(19(18)22(25)27)15-5-2-1-3-6-15/h1-3,5-6,8-11,17-20H,4,7,12-13H2/t17-,18+,19+,20-/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization