Molecule ID: mol5120
SMILES: c1ccc2nc3ccccc3nc2c1
InChI: InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -4.30 | QSARToolbox | 2 » 1 |
| -4.30 | IUPAC digitized pKa | 2 » 1 |
| 0.90 | OCHEM | 1 » 0 |
| 0.90 | OCHEM | 1 » 0 |
| 1.19 | IUPAC digitized pKa | 1 » 0 |
| 1.19 | QSARToolbox | 1 » 0 |
| 1.21 | IUPAC digitized pKa | 1 » 0 |
| 1.21 | IUPAC digitized pKa | 1 » 0 |
| 1.21 | QSARToolbox | 1 » 0 |
| 1.23 | AttenGpKa training set | 1 » 0 |
| 1.23 | QSARToolbox | 1 » 0 |
| 1.31 | OCHEM | 1 » 0 |
| 1.31 | Datawarrior | 1 » 0 |