Molecule ID: mol17955
SMILES: O/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1
InChI: InChI=1S/C15H16N4O2/c20-16-12-14-2-8-18(9-3-14)6-1-7-19-10-4-15(5-11-19)13-17-21/h2-5,8-13H,1,6-7H2/p+2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.06 | OCHEM | 1 » 0 |
| 7.06 | Baltruschat ChEMBL | 1 » 0 |
| 7.49 | QSARToolbox | 1 » 0 |
| 7.79 | QSARToolbox | 1 » 0 |
| 7.80 | OCHEM | 1 » 0 |
| 7.80 | Baltruschat ChEMBL | 1 » 0 |
| 8.00 | AttenGpKa training set | 1 » 0 |
| 8.19 | OCHEM | 1 » 0 |
| 8.19 | Baltruschat ChEMBL | 1 » 0 |
| 8.55 | AttenGpKa training set | 1 » 0 |
| 9.10 | QSARToolbox | 1 » 0 |