Molecule ID: mol5318
SMILES: NC(N)=NCCC[C@H](N)C(=O)O
InChI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.77 | QSARToolbox | 2 » 1 |
| 1.77 | IUPAC digitized pKa | 2 » 1 |
| 1.79 | IUPAC digitized pKa | 2 » 1 |
| 1.79 | IUPAC digitized pKa | 2 » 1 |
| 1.80 | IUPAC digitized pKa | 2 » 1 |
| 1.80 | QSARToolbox | 2 » 1 |
| 1.80 | IUPAC digitized pKa | 2 » 1 |
| 1.81 | IUPAC digitized pKa | 2 » 1 |
| 1.81 | IUPAC digitized pKa | 2 » 1 |
| 1.82 | OCHEM | 2 » 1 |
| 1.82 | OCHEM | 2 » 1 |
| 1.82 | IUPAC digitized pKa | 2 » 1 |
| 1.84 | IUPAC digitized pKa | 2 » 1 |
| 1.85 | IUPAC digitized pKa | 2 » 1 |
| 1.87 | IUPAC digitized pKa | 2 » 1 |
| 1.88 | IUPAC digitized pKa | 2 » 1 |
| 1.91 | IUPAC digitized pKa | 2 » 1 |
| 2.02 | IUPAC digitized pKa | 2 » 1 |
| 2.10 | IUPAC digitized pKa | 2 » 1 |
| 2.11 | IUPAC digitized pKa | 2 » 1 |
| 2.17 | AttenGpKa training set | 2 » 1 |
| 2.24 | IUPAC digitized pKa | 2 » 1 |
| 8.28 | QSARToolbox | 1 » 0 |
| 8.28 | IUPAC digitized pKa | 1 » 0 |
| 8.39 | IUPAC digitized pKa | 1 » 0 |
| 8.46 | IUPAC digitized pKa | 1 » 0 |
| 8.50 | IUPAC digitized pKa | 1 » 0 |
| 8.61 | IUPAC digitized pKa | 1 » 0 |
| 8.74 | IUPAC digitized pKa | 1 » 0 |
| 8.86 | IUPAC digitized pKa | 1 » 0 |
| 8.99 | OCHEM | 1 » 0 |
| 8.99 | OCHEM | 1 » 0 |
| 8.99 | IUPAC digitized pKa | 1 » 0 |
| 9.00 | QSARToolbox | 1 » 0 |
| 9.01 | IUPAC digitized pKa | 1 » 0 |
| 9.04 | IUPAC digitized pKa | 1 » 0 |
| 9.04 | AttenGpKa training set | 1 » 0 |
| 9.07 | IUPAC digitized pKa | 1 » 0 |
| 9.11 | IUPAC digitized pKa | 1 » 0 |
| 9.12 | IUPAC digitized pKa | 1 » 0 |
| 9.12 | IUPAC digitized pKa | 1 » 0 |
| 9.27 | IUPAC digitized pKa | 1 » 0 |
| 9.41 | IUPAC digitized pKa | 1 » 0 |
| 9.56 | IUPAC digitized pKa | 1 » 0 |
| 9.72 | IUPAC digitized pKa | 1 » 0 |
| 9.79 | IUPAC digitized pKa | 1 » 0 |
| 12.48 | IUPAC digitized pKa | -1 » -2 |
| 12.48 | OCHEM | -1 » -2 |
| 12.48 | OCHEM | -1 » -2 |
| 12.48 | AttenGpKa training set | -1 » -2 |
| 12.52 | IUPAC digitized pKa | -1 » -2 |
| 13.31 | IUPAC digitized pKa | -1 » -2 |