Molecule ID: mol5790
SMILES: N=C(N)Nc1ccccc1
InChI: InChI=1S/C7H9N3/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,(H4,8,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 10.77 | IUPAC digitized pKa | 1 » 0 |
| 10.77 | Baltruschat ChEMBL | 1 » 0 |
| 10.79 | Datawarrior | 1 » 0 |
| 10.79 | OCHEM | 1 » 0 |
| 10.80 | OCHEM | 1 » 0 |
| 10.80 | OCHEM | 1 » 0 |
| 10.88 | Baltruschat ChEMBL | 1 » 0 |
| 10.88 | AttenGpKa training set | 1 » 0 |
| 10.90 | OCHEM | 1 » 0 |
| 10.90 | Baltruschat ChEMBL | 1 » 0 |
| 11.00 | IUPAC digitized pKa | 1 » 0 |
| 12.18 | AttenGpKa training set | 0 » -1 |