Molecule ID: mol30095

SMILES: O=C(O)[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccc(Br)cc2)N2CCC[C@@H]12

InChI: InChI=1S/C22H22BrFN2O3/c23-15-7-5-14(6-8-15)20-19(18(22(28)29)17-2-1-11-26(17)20)21(27)25-12-13-3-9-16(24)10-4-13/h3-10,17-20H,1-2,11-12H2,(H,25,27)(H,28,29)/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