Molecule ID: mol322

SMILES: N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CCF)[C@H]3[C@@H]3CCCN32)cc1

InChI: InChI=1S/C25H28F2N4O/c26-12-11-20-21-19-2-1-13-30(19)23(16-5-7-17(8-6-16)24(28)29)22(21)25(32)31(20)14-15-3-9-18(27)10-4-15/h3-10,19-23H,1-2,11-14H2,(H3,28,29)/t19-,20+,21+,22-,23-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization