Molecule ID: mol329
SMILES: O=C(O)[C@@H]1[C@H](C(=O)NCc2ccccc2)[C@H](c2ccc(Br)cc2)N2CCC[C@@H]12
InChI: InChI=1S/C22H23BrN2O3/c23-16-10-8-15(9-11-16)20-19(18(22(27)28)17-7-4-12-25(17)20)21(26)24-13-14-5-2-1-3-6-14/h1-3,5-6,8-11,17-20H,4,7,12-13H2,(H,24,26)(H,27,28)/t17-,18-,19-,20-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.00 | AttenGpKa training set | 1 » 0 |
| 9.30 | OCHEM | 0 » -1 |
| 9.30 | Settimo | 0 » -1 |
| 9.30 | AttenGpKa training set | 0 » -1 |