Molecule ID: mol29738
SMILES: O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1
InChI: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.88 | QSARToolbox | 1 » 0 |
| 2.92 | OCHEM | 1 » 0 |
| 2.92 | OCHEM | 1 » 0 |
| 3.20 | AttenGpKa training set | 1 » 0 |
| 3.40 | OCHEM | 1 » 0 |
| 10.51 | QSARToolbox | 0 » -1 |
| 10.53 | OCHEM | 0 » -1 |
| 10.53 | OCHEM | 0 » -1 |
| 10.80 | AttenGpKa training set | 0 » -1 |
| 10.88 | QSARToolbox | 0 » -1 |