Molecule ID: mol314

SMILES: CC(C)[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21

InChI: InChI=1S/C26H31FN4O/c1-15(2)23-21-20-4-3-13-30(20)24(17-7-9-18(10-8-17)25(28)29)22(21)26(32)31(23)14-16-5-11-19(27)12-6-16/h5-12,15,20-24H,3-4,13-14H2,1-2H3,(H3,28,29)/t20-,21-,22-,23+,24-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.50 OCHEM 2 » 1
6.50 Settimo 2 » 1
6.52 AttenGpKa training set 2 » 1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization