Molecule ID: mol8608
SMILES: O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChI: InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.17 | QSARToolbox | 0 » -1 |
| 9.20 | QSARToolbox | 0 » -1 |
| 9.20 | QSARToolbox | 0 » -1 |
| 9.20 | IUPAC digitized pKa | 0 » -1 |
| 9.22 | AttenGpKa training set | 0 » -1 |
| 9.22 | QSARToolbox | 0 » -1 |
| 9.22 | QSARToolbox | 0 » -1 |
| 9.25 | IUPAC digitized pKa | 0 » -1 |
| 9.51 | IUPAC digitized pKa | 0 » -1 |
| 12.50 | AttenGpKa training set | -2 » -3 |
| 12.52 | QSARToolbox | -2 » -3 |
| 12.52 | QSARToolbox | -2 » -3 |