Molecule ID: mol15376
SMILES: NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1
InChI: InChI=1S/C14H14N4O3/c15-14(19)12-4-7-17(8-5-12)10-21-11-18-6-2-1-3-13(18)9-16-20/h1-9H,10-11H2,(H-,15,19)/p+2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.13 | Datawarrior | 2 » 1 |
| 7.13 | AttenGpKa training set | 2 » 1 |
| 7.13 | OCHEM | 2 » 1 |
| 7.13 | QSARToolbox | 2 » 1 |
| 7.27 | OCHEM | 2 » 1 |
| 7.27 | Baltruschat ChEMBL | 2 » 1 |
| 7.28 | Baltruschat ChEMBL | 2 » 1 |
| 7.72 | QSARToolbox | 2 » 1 |
| 7.80 | OCHEM | 2 » 1 |
| 7.80 | Baltruschat ChEMBL | 2 » 1 |