Molecule ID: mol11070
SMILES: O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChI: InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.97 | IUPAC digitized pKa | 0 » -1 |
| 9.10 | IUPAC digitized pKa | 0 » -1 |
| 9.30 | AttenGpKa training set | 0 » -1 |
| 9.60 | AttenGpKa training set | 0 » -1 |
| 12.50 | IUPAC digitized pKa | -2 » -3 |