Molecule ID: mol9762
SMILES: NC(Cc1c[nH]cn1)C(=O)O
InChI: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.40 | QSARToolbox | 2 » 1 |
| 1.40 | QSARToolbox | 2 » 1 |
| 1.40 | QSARToolbox | 2 » 1 |
| 1.49 | QSARToolbox | 2 » 1 |
| 1.49 | QSARToolbox | 2 » 1 |
| 1.53 | Datawarrior | 2 » 1 |
| 1.53 | OCHEM | 2 » 1 |
| 1.62 | QSARToolbox | 2 » 1 |
| 1.70 | QSARToolbox | 2 » 1 |
| 1.76 | Datawarrior | 2 » 1 |
| 1.77 | QSARToolbox | 2 » 1 |
| 1.80 | QSARToolbox | 2 » 1 |
| 1.80 | Datawarrior | 2 » 1 |
| 1.80 | OCHEM | 2 » 1 |
| 1.82 | QSARToolbox | 2 » 1 |
| 2.00 | IUPAC digitized pKa | 2 » 1 |
| 2.06 | IUPAC digitized pKa | 2 » 1 |
| 5.60 | IUPAC digitized pKa | 1 » 0 |
| 5.87 | IUPAC digitized pKa | 1 » 0 |
| 5.93 | QSARToolbox | 1 » 0 |
| 5.93 | QSARToolbox | 1 » 0 |
| 5.94 | QSARToolbox | 1 » 0 |
| 5.94 | QSARToolbox | 1 » 0 |
| 5.99 | IUPAC digitized pKa | 1 » 0 |
| 6.00 | Datawarrior | 1 » 0 |
| 6.05 | IUPAC digitized pKa | 1 » 0 |
| 6.06 | Datawarrior | 1 » 0 |
| 6.37 | IUPAC digitized pKa | 1 » 0 |
| 6.49 | Datawarrior | 1 » 0 |
| 6.78 | Datawarrior | 1 » 0 |
| 8.60 | IUPAC digitized pKa | 0 » -1 |
| 8.85 | IUPAC digitized pKa | 0 » -1 |
| 9.00 | OCHEM | 0 » -1 |
| 9.08 | IUPAC digitized pKa | 0 » -1 |
| 9.11 | Datawarrior | 0 » -1 |
| 9.12 | Datawarrior | 0 » -1 |
| 9.14 | QSARToolbox | 0 » -1 |
| 9.14 | QSARToolbox | 0 » -1 |
| 9.14 | QSARToolbox | 0 » -1 |
| 9.16 | IUPAC digitized pKa | 0 » -1 |
| 9.17 | Datawarrior | 0 » -1 |
| 9.21 | Datawarrior | 0 » -1 |
| 9.21 | OCHEM | 0 » -1 |
| 9.67 | IUPAC digitized pKa | 0 » -1 |
| 14.37 | IUPAC digitized pKa | -1 » -2 |
| 16.00 | Datawarrior | -1 » -2 |