Molecule ID: mol5393
SMILES: N[C@@H](Cc1cnc[nH]1)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)/t5-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.65 | QSARToolbox | 2 » 1 |
| 1.69 | QSARToolbox | 2 » 1 |
| 1.69 | QSARToolbox | 2 » 1 |
| 1.76 | IUPAC digitized pKa | 2 » 1 |
| 1.77 | QSARToolbox | 2 » 1 |
| 1.77 | QSARToolbox | 2 » 1 |
| 1.77 | AttenGpKa training set | 2 » 1 |
| 1.80 | QSARToolbox | 2 » 1 |
| 1.80 | QSARToolbox | 2 » 1 |
| 1.80 | QSARToolbox | 2 » 1 |
| 1.80 | IUPAC digitized pKa | 2 » 1 |
| 1.80 | OCHEM | 2 » 1 |
| 1.80 | OCHEM | 2 » 1 |
| 1.81 | IUPAC digitized pKa | 2 » 1 |
| 1.82 | IUPAC digitized pKa | 2 » 1 |
| 1.82 | IUPAC digitized pKa | 2 » 1 |
| 1.82 | QSARToolbox | 2 » 1 |
| 1.82 | QSARToolbox | 2 » 1 |
| 1.82 | QSARToolbox | 2 » 1 |
| 1.82 | QSARToolbox | 2 » 1 |
| 1.90 | IUPAC digitized pKa | 2 » 1 |
| 5.96 | IUPAC digitized pKa | 1 » 0 |
| 5.97 | IUPAC digitized pKa | 1 » 0 |
| 6.00 | QSARToolbox | 1 » 0 |
| 6.00 | QSARToolbox | 1 » 0 |
| 6.01 | QSARToolbox | 1 » 0 |
| 6.04 | QSARToolbox | 1 » 0 |
| 6.04 | QSARToolbox | 1 » 0 |
| 6.04 | IUPAC digitized pKa | 1 » 0 |
| 6.04 | IUPAC digitized pKa | 1 » 0 |
| 6.04 | IUPAC digitized pKa | 1 » 0 |
| 6.04 | OCHEM | 1 » 0 |
| 6.04 | OCHEM | 1 » 0 |
| 6.05 | IUPAC digitized pKa | 1 » 0 |
| 6.05 | QSARToolbox | 1 » 0 |
| 6.05 | QSARToolbox | 1 » 0 |
| 6.08 | QSARToolbox | 1 » 0 |
| 6.08 | QSARToolbox | 1 » 0 |
| 6.08 | IUPAC digitized pKa | 1 » 0 |
| 6.10 | AttenGpKa training set | 1 » 0 |
| 6.11 | IUPAC digitized pKa | 1 » 0 |
| 6.12 | QSARToolbox | 1 » 0 |
| 6.12 | QSARToolbox | 1 » 0 |
| 6.12 | IUPAC digitized pKa | 1 » 0 |
| 6.14 | QSARToolbox | 1 » 0 |
| 6.14 | QSARToolbox | 1 » 0 |
| 6.17 | QSARToolbox | 1 » 0 |
| 6.17 | QSARToolbox | 1 » 0 |
| 6.20 | OCHEM | 1 » 0 |
| 6.49 | QSARToolbox | 1 » 0 |
| 6.50 | IUPAC digitized pKa | 1 » 0 |
| 9.12 | QSARToolbox | 0 » -1 |
| 9.12 | QSARToolbox | 0 » -1 |
| 9.12 | IUPAC digitized pKa | 0 » -1 |
| 9.12 | IUPAC digitized pKa | 0 » -1 |
| 9.12 | IUPAC digitized pKa | 0 » -1 |
| 9.16 | QSARToolbox | 0 » -1 |
| 9.17 | IUPAC digitized pKa | 0 » -1 |
| 9.17 | QSARToolbox | 0 » -1 |
| 9.18 | AttenGpKa training set | 0 » -1 |
| 9.18 | QSARToolbox | 0 » -1 |
| 9.20 | QSARToolbox | 0 » -1 |
| 9.20 | QSARToolbox | 0 » -1 |
| 9.20 | IUPAC digitized pKa | 0 » -1 |
| 9.20 | IUPAC digitized pKa | 0 » -1 |
| 9.20 | IUPAC digitized pKa | 0 » -1 |
| 9.24 | IUPAC digitized pKa | 0 » -1 |
| 9.26 | QSARToolbox | 0 » -1 |
| 9.28 | QSARToolbox | 0 » -1 |
| 9.28 | QSARToolbox | 0 » -1 |
| 9.33 | QSARToolbox | 0 » -1 |
| 9.33 | QSARToolbox | 0 » -1 |
| 9.33 | IUPAC digitized pKa | 0 » -1 |
| 9.33 | OCHEM | 0 » -1 |
| 9.33 | OCHEM | 0 » -1 |
| 9.40 | QSARToolbox | 0 » -1 |
| 9.40 | QSARToolbox | 0 » -1 |
| 9.75 | IUPAC digitized pKa | 0 » -1 |
| 14.37 | AttenGpKa training set | -1 » -2 |