Molecule ID: mol16526
SMILES: O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1
InChI: InChI=1S/C14H14N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-10H,11-12H2/p+2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.46 | AttenGpKa training set | 1 » 0 |
| 7.46 | QSARToolbox | 1 » 0 |
| 7.78 | Baltruschat ChEMBL | 1 » 0 |
| 7.80 | OCHEM | 1 » 0 |
| 7.80 | Baltruschat ChEMBL | 1 » 0 |
| 7.83 | OCHEM | 1 » 0 |
| 7.83 | Baltruschat ChEMBL | 1 » 0 |
| 7.85 | Baltruschat ChEMBL | 1 » 0 |
| 8.47 | AttenGpKa training set | 1 » 0 |
| 8.61 | QSARToolbox | 1 » 0 |