Molecule ID: mol29829
SMILES: CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O
InChI: InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.02 | AttenGpKa training set | 1 » 0 |
| 3.60 | AttenGpKa training set | 0 » -1 |
| 10.67 | AttenGpKa training set | -1 » -2 |