Molecule ID: mol30042

SMILES: N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3C[C@@H](F)CN32)cc1

InChI: InChI=1S/C23H22F2N4O2/c24-15-7-1-12(2-8-15)10-29-22(30)18-17-9-16(25)11-28(17)20(19(18)23(29)31)13-3-5-14(6-4-13)21(26)27/h1-8,16-20H,9-11H2,(H3,26,27)/t16-,17?,18+,19+,20+/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.25 AttenGpKa training set 2 » 1
11.25 AttenGpKa training set 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization