Molecule ID: mol26543
SMILES: COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1
InChI: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.35 | AttenGpKa training set | 1 » 0 |
| 9.56 | AttenGpKa training set | 0 » -1 |
| 9.93 | AttenGpKa training set | 0 » -1 |