Molecule ID: mol4855
SMILES: Nc1ncc2[nH]c(-c3ccccc3)nc2n1
InChI: InChI=1S/C11H9N5/c12-11-13-6-8-10(16-11)15-9(14-8)7-4-2-1-3-5-7/h1-6H,(H3,12,13,14,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.97 | IUPAC digitized pKa | 1 » 0 |
| 3.98 | Datawarrior | 1 » 0 |
| 3.98 | OCHEM | 1 » 0 |
| 3.98 | AttenGpKa training set | 1 » 0 |
| 3.98 | QSARToolbox | 1 » 0 |
| 9.20 | OCHEM | 0 » -1 |
| 9.20 | Datawarrior | 0 » -1 |
| 9.20 | AttenGpKa training set | 0 » -1 |
| 9.21 | IUPAC digitized pKa | 0 » -1 |