Molecule ID: mol5976
SMILES: Nc1ccc(C(=O)O)cc1N
InChI: InChI=1S/C7H8N2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,8-9H2,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -1.26 | QSARToolbox | 2 » 1 |
| 1.71 | QSARToolbox | 1 » 0 |
| 2.57 | QSARToolbox | 1 » 0 |
| 3.39 | QSARToolbox | 1 » 0 |
| 3.49 | IUPAC digitized pKa | 1 » 0 |
| 3.49 | OCHEM | 1 » 0 |
| 3.49 | OCHEM | 1 » 0 |
| 3.49 | OCHEM | 1 » 0 |
| 3.49 | OCHEM | 1 » 0 |
| 3.49 | QSARToolbox | 1 » 0 |
| 3.49 | QSARToolbox | 1 » 0 |
| 4.84 | OCHEM | 0 » -1 |
| 4.84 | Baltruschat ChEMBL | 0 » -1 |
| 4.93 | AttenGpKa training set | 0 » -1 |