Molecule ID: mol535
SMILES: Cn1c(=O)c2nc[nH]c2n(C)c1=O
InChI: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.24 | IUPAC digitized pKa | 2 » 1 |
| 0.00 | Baltruschat ChEMBL | 2 » 1 |
| 0.70 | Datawarrior | 2 » 1 |
| 2.50 | IUPAC digitized pKa | 1 » 0 |
| 3.50 | AttenGpKa training set | 1 » 0 |
| 4.60 | OCHEM | 1 » 0 |
| 4.60 | Baltruschat ChEMBL | 1 » 0 |
| 7.40 | QSARToolbox | 0 » -1 |
| 7.50 | QSARToolbox | 0 » -1 |
| 8.30 | QSARToolbox | 0 » -1 |
| 8.40 | QSARToolbox | 0 » -1 |
| 8.50 | AttenGpKa training set | 0 » -1 |
| 8.51 | OCHEM | 0 » -1 |
| 8.51 | Hunt | 0 » -1 |
| 8.55 | OCHEM | 0 » -1 |
| 8.55 | OCHEM | 0 » -1 |
| 8.55 | OCHEM | 0 » -1 |
| 8.60 | IUPAC digitized pKa | 0 » -1 |
| 8.60 | IUPAC digitized pKa | 0 » -1 |
| 8.60 | QSARToolbox | 0 » -1 |
| 8.64 | Datawarrior | 0 » -1 |
| 8.64 | OCHEM | 0 » -1 |
| 8.66 | AttenGpKa training set | 0 » -1 |
| 8.71 | OCHEM | 0 » -1 |
| 8.79 | IUPAC digitized pKa | 0 » -1 |
| 8.80 | Baltruschat ChEMBL | 0 » -1 |
| 8.80 | Baltruschat ChEMBL | 0 » -1 |
| 8.81 | OCHEM | 0 » -1 |