Molecule ID: mol4858
SMILES: Clc1ncnc2nc[nH]c12
InChI: InChI=1S/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.45 | IUPAC digitized pKa | 1 » 0 |
| 2.00 | AttenGpKa training set | 1 » 0 |
| 7.68 | QSARToolbox | 0 » -1 |
| 7.68 | QSARToolbox | 0 » -1 |
| 7.68 | IUPAC digitized pKa | 0 » -1 |
| 7.75 | Datawarrior | 0 » -1 |
| 7.75 | OCHEM | 0 » -1 |
| 7.82 | AttenGpKa training set | 0 » -1 |
| 7.82 | QSARToolbox | 0 » -1 |
| 7.85 | IUPAC digitized pKa | 0 » -1 |
| 7.88 | IUPAC digitized pKa | 0 » -1 |