Molecule ID: mol3903
SMILES: NCc1c[nH]cn1
InChI: InChI=1S/C4H7N3/c5-1-4-2-6-3-7-4/h2-3H,1,5H2,(H,6,7)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.71 | IUPAC digitized pKa | 2 » 1 |
| 4.71 | AttenGpKa training set | 2 » 1 |
| 4.71 | QSARToolbox | 2 » 1 |
| 4.92 | IUPAC digitized pKa | 2 » 1 |
| 9.00 | AttenGpKa training set | 1 » 0 |
| 9.37 | QSARToolbox | 1 » 0 |
| 9.37 | IUPAC digitized pKa | 1 » 0 |
| 9.37 | OCHEM | 1 » 0 |
| 9.61 | IUPAC digitized pKa | 1 » 0 |
| 11.31 | IUPAC digitized pKa | 0 » -1 |