Molecule ID: mol4006
SMILES: NCCc1cc[nH]n1
InChI: InChI=1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.97 | AttenGpKa training set | 2 » 1 |
| 2.02 | IUPAC digitized pKa | 2 » 1 |
| 2.20 | QSARToolbox | 2 » 1 |
| 9.61 | QSARToolbox | 1 » 0 |
| 9.61 | IUPAC digitized pKa | 1 » 0 |
| 9.61 | OCHEM | 1 » 0 |
| 9.61 | AttenGpKa training set | 1 » 0 |