Molecule ID: mol334
SMILES: O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(Br)cc1)N1C[C@H](O)C[C@@H]21
InChI: InChI=1S/C22H20BrFN2O3/c23-14-5-3-13(4-6-14)20-19-18(17-9-16(27)11-25(17)20)21(28)26(22(19)29)10-12-1-7-15(24)8-2-12/h1-8,16-20,27H,9-11H2/t16-,17+,18+,19+,20+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.20 | OCHEM | 1 » 0 |
| 4.20 | Settimo | 1 » 0 |