Molecule ID: mol4853
SMILES: Nc1nc(O)c2[nH]cnc2n1
InChI: InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.00 | Datawarrior | 2 » 1 |
| 3.00 | OCHEM | 2 » 1 |
| 3.00 | QSARToolbox | 2 » 1 |
| 3.25 | Datawarrior | 2 » 1 |
| 3.30 | QSARToolbox | 2 » 1 |
| 3.30 | IUPAC digitized pKa | 2 » 1 |
| 3.30 | AttenGpKa training set | 2 » 1 |
| 3.30 | AttenGpKa training set | 2 » 1 |
| 9.20 | QSARToolbox | 0 » -1 |
| 9.20 | IUPAC digitized pKa | 0 » -1 |
| 9.20 | AttenGpKa training set | 0 » -1 |
| 9.20 | AttenGpKa training set | 0 » -1 |
| 9.30 | Datawarrior | 0 » -1 |
| 9.30 | QSARToolbox | 0 » -1 |
| 9.39 | Datawarrior | 0 » -1 |
| 12.30 | IUPAC digitized pKa | -1 » -2 |
| 12.30 | Datawarrior | -1 » -2 |
| 12.30 | OCHEM | -1 » -2 |
| 12.30 | AttenGpKa training set | -1 » -2 |
| 12.30 | AttenGpKa training set | -1 » -2 |
| 12.30 | QSARToolbox | -1 » -2 |
| 12.60 | Datawarrior | -1 » -2 |
| 12.60 | QSARToolbox | -1 » -2 |