Molecule ID: mol29696
SMILES: CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O
InChI: InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.73 | AttenGpKa training set | 1 » 0 |
| 1.90 | QSARToolbox | 1 » 0 |
| 3.60 | AttenGpKa training set | 0 » -1 |
| 3.64 | QSARToolbox | 0 » -1 |
| 10.92 | AttenGpKa training set | -1 » -2 |
| 11.34 | QSARToolbox | -1 » -2 |