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
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.01 | AttenGpKa training set | 1 » 0 |
| 9.32 | AttenGpKa training set | 0 » -1 |