Molecule ID: mol295

SMILES: CC[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/C25H29FN4O/c1-2-19-21-20-4-3-13-29(20)23(16-7-9-17(10-8-16)24(27)28)22(21)25(31)30(19)14-15-5-11-18(26)12-6-15/h5-12,19-23H,2-4,13-14H2,1H3,(H3,27,28)/t19-,20+,21+,22+,23+/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.27 AttenGpKa training set 2 » 1
6.30 OCHEM 2 » 1
6.30 Settimo 2 » 1
11.15 AttenGpKa training set 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization