Molecule ID: mol30040

SMILES: N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3N2CCC3(F)F)cc1

InChI: InChI=1S/C23H21F3N4O2/c24-15-7-1-12(2-8-15)11-30-21(31)16-17(22(30)32)19-23(25,26)9-10-29(19)18(16)13-3-5-14(6-4-13)20(27)28/h1-8,16-19H,9-11H2,(H3,27,28)/t16-,17+,18-,19?/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization