Molecule ID: mol11150
SMILES: O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChI: InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.40 | QSARToolbox | -1 » -2 |
| 6.63 | IUPAC digitized pKa | -1 » -2 |
| 9.25 | IUPAC digitized pKa | -2 » -3 |
| 9.38 | IUPAC digitized pKa | -2 » -3 |
| 9.50 | QSARToolbox | -2 » -3 |
| 9.50 | QSARToolbox | -2 » -3 |
| 9.55 | IUPAC digitized pKa | -2 » -3 |
| 9.71 | IUPAC digitized pKa | -2 » -3 |