Molecule ID: mol5230
SMILES: Cn1cnc2c1c(=O)[nH]c(=O)n2C
InChI: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.16 | IUPAC digitized pKa | 1 » 0 |
| 0.30 | Datawarrior | 1 » 0 |
| 0.30 | OCHEM | 1 » 0 |
| 0.66 | AttenGpKa training set | 1 » 0 |
| 1.08 | IUPAC digitized pKa | 1 » 0 |
| 9.89 | QSARToolbox | 0 » -1 |
| 9.90 | IUPAC digitized pKa | 0 » -1 |
| 9.90 | OCHEM | 0 » -1 |
| 9.92 | Datawarrior | 0 » -1 |
| 9.92 | OCHEM | 0 » -1 |
| 9.96 | IUPAC digitized pKa | 0 » -1 |
| 10.00 | IUPAC digitized pKa | 0 » -1 |
| 10.00 | Datawarrior | 0 » -1 |
| 10.00 | OCHEM | 0 » -1 |
| 10.00 | QSARToolbox | 0 » -1 |
| 10.05 | AttenGpKa training set | 0 » -1 |
| 12.05 | QSARToolbox | 0 » -1 |