Molecule ID: mol4086
SMILES: Nc1ccnc(O)n1
InChI: InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -6.40 | AttenGpKa training set | 2 » 1 |
| 4.42 | IUPAC digitized pKa | 1 » 0 |
| 4.45 | IUPAC digitized pKa | 1 » 0 |
| 4.45 | IUPAC digitized pKa | 1 » 0 |
| 4.50 | QSARToolbox | 1 » 0 |
| 4.54 | IUPAC digitized pKa | 1 » 0 |
| 4.54 | IUPAC digitized pKa | 1 » 0 |
| 4.57 | IUPAC digitized pKa | 1 » 0 |
| 4.57 | QSARToolbox | 1 » 0 |
| 4.58 | IUPAC digitized pKa | 1 » 0 |
| 4.60 | QSARToolbox | 1 » 0 |
| 4.60 | IUPAC digitized pKa | 1 » 0 |
| 4.61 | Datawarrior | 1 » 0 |
| 4.61 | AttenGpKa training set | 1 » 0 |
| 4.62 | IUPAC digitized pKa | 1 » 0 |
| 4.62 | IUPAC digitized pKa | 1 » 0 |
| 4.64 | IUPAC digitized pKa | 1 » 0 |
| 4.64 | IUPAC digitized pKa | 1 » 0 |
| 4.67 | IUPAC digitized pKa | 1 » 0 |
| 4.67 | IUPAC digitized pKa | 1 » 0 |
| 4.68 | IUPAC digitized pKa | 1 » 0 |
| 4.69 | QSARToolbox | 1 » 0 |
| 4.72 | IUPAC digitized pKa | 1 » 0 |
| 4.72 | IUPAC digitized pKa | 1 » 0 |
| 4.79 | IUPAC digitized pKa | 1 » 0 |
| 4.82 | IUPAC digitized pKa | 1 » 0 |
| 4.82 | IUPAC digitized pKa | 1 » 0 |
| 4.91 | IUPAC digitized pKa | 1 » 0 |
| 4.91 | IUPAC digitized pKa | 1 » 0 |
| 11.68 | IUPAC digitized pKa | 0 » -1 |
| 11.95 | QSARToolbox | 0 » -1 |
| 11.97 | IUPAC digitized pKa | 0 » -1 |
| 12.10 | QSARToolbox | 0 » -1 |
| 12.15 | QSARToolbox | 0 » -1 |
| 12.15 | IUPAC digitized pKa | 0 » -1 |
| 12.16 | IUPAC digitized pKa | 0 » -1 |
| 12.20 | AttenGpKa training set | 0 » -1 |
| 12.25 | Datawarrior | 0 » -1 |
| 12.25 | OCHEM | 0 » -1 |
| 12.30 | IUPAC digitized pKa | 0 » -1 |
| 12.62 | IUPAC digitized pKa | 0 » -1 |