Molecule ID: mol333

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

InChI: InChI=1S/C25H27F3N4O/c26-17-9-3-14(4-10-17)13-32-19(12-20(27)28)21-18-2-1-11-31(18)23(22(21)25(32)33)15-5-7-16(8-6-15)24(29)30/h3-10,18-23H,1-2,11-13H2,(H3,29,30)/t18-,19+,21+,22-,23-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization