Molecule ID: mol8549
SMILES: O=C(O)Cc1c[nH]cn1
InChI: InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.84 | IUPAC digitized pKa | 1 » 0 |
| 3.13 | IUPAC digitized pKa | 1 » 0 |
| 3.15 | IUPAC digitized pKa | 1 » 0 |
| 3.24 | IUPAC digitized pKa | 1 » 0 |
| 3.25 | IUPAC digitized pKa | 1 » 0 |
| 3.30 | QSARToolbox | 1 » 0 |
| 3.30 | QSARToolbox | 1 » 0 |
| 7.15 | IUPAC digitized pKa | 0 » -1 |
| 7.22 | IUPAC digitized pKa | 0 » -1 |
| 7.40 | IUPAC digitized pKa | 0 » -1 |
| 7.46 | IUPAC digitized pKa | 0 » -1 |
| 7.58 | IUPAC digitized pKa | 0 » -1 |
| 7.86 | IUPAC digitized pKa | 0 » -1 |