Molecule ID: mol5504
SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChI: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.58 | IUPAC digitized pKa | 1 » 0 |
| 3.65 | IUPAC digitized pKa | 1 » 0 |
| 3.73 | IUPAC digitized pKa | 1 » 0 |
| 3.81 | IUPAC digitized pKa | 1 » 0 |
| 3.89 | IUPAC digitized pKa | 1 » 0 |
| 3.92 | IUPAC digitized pKa | 1 » 0 |
| 3.99 | IUPAC digitized pKa | 1 » 0 |
| 4.00 | IUPAC digitized pKa | 1 » 0 |
| 4.00 | IUPAC digitized pKa | 1 » 0 |
| 4.08 | QSARToolbox | 1 » 0 |
| 4.08 | QSARToolbox | 1 » 0 |
| 4.08 | IUPAC digitized pKa | 1 » 0 |
| 4.09 | IUPAC digitized pKa | 1 » 0 |
| 4.10 | QSARToolbox | 1 » 0 |
| 4.10 | QSARToolbox | 1 » 0 |
| 4.10 | IUPAC digitized pKa | 1 » 0 |
| 4.10 | IUPAC digitized pKa | 1 » 0 |
| 4.10 | IUPAC digitized pKa | 1 » 0 |
| 4.11 | IUPAC digitized pKa | 1 » 0 |
| 4.16 | QSARToolbox | 1 » 0 |
| 4.16 | IUPAC digitized pKa | 1 » 0 |
| 4.16 | IUPAC digitized pKa | 1 » 0 |
| 4.17 | IUPAC digitized pKa | 1 » 0 |
| 4.19 | IUPAC digitized pKa | 1 » 0 |
| 4.22 | IUPAC digitized pKa | 1 » 0 |
| 4.22 | IUPAC digitized pKa | 1 » 0 |
| 4.22 | IUPAC digitized pKa | 1 » 0 |
| 4.22 | AttenGpKa training set | 1 » 0 |
| 4.23 | IUPAC digitized pKa | 1 » 0 |
| 4.24 | IUPAC digitized pKa | 1 » 0 |
| 4.24 | IUPAC digitized pKa | 1 » 0 |
| 4.29 | IUPAC digitized pKa | 1 » 0 |
| 4.29 | IUPAC digitized pKa | 1 » 0 |
| 4.29 | IUPAC digitized pKa | 1 » 0 |
| 4.37 | IUPAC digitized pKa | 1 » 0 |
| 4.37 | IUPAC digitized pKa | 1 » 0 |
| 4.40 | IUPAC digitized pKa | 1 » 0 |
| 4.44 | IUPAC digitized pKa | 1 » 0 |
| 4.44 | IUPAC digitized pKa | 1 » 0 |
| 4.54 | IUPAC digitized pKa | 1 » 0 |
| 4.54 | IUPAC digitized pKa | 1 » 0 |
| 12.00 | IUPAC digitized pKa | 0 » -1 |
| 12.24 | IUPAC digitized pKa | 0 » -1 |
| 12.30 | IUPAC digitized pKa | 0 » -1 |
| 12.30 | QSARToolbox | 0 » -1 |
| 12.30 | QSARToolbox | 0 » -1 |
| 12.50 | IUPAC digitized pKa | -1 » -2 |
| 12.50 | AttenGpKa training set | -1 » -2 |
| 13.10 | IUPAC digitized pKa | -1 » -2 |