Molecule ID: mol29984

SMILES: O=C(O)[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccccc2)N2CCC[C@@H]12

InChI: InChI=1S/C22H23FN2O3/c23-16-10-8-14(9-11-16)13-24-21(26)19-18(22(27)28)17-7-4-12-25(17)20(19)15-5-2-1-3-6-15/h1-3,5-6,8-11,17-20H,4,7,12-13H2,(H,24,26)(H,27,28)/t17-,18-,19-,20-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
4.01 AttenGpKa training set 1 » 0
9.32 AttenGpKa training set 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization