Molecule ID: mol5497
SMILES: Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
InChI: InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.20 | IUPAC digitized pKa | 1 » 0 |
| 1.70 | IUPAC digitized pKa | 1 » 0 |
| 9.40 | QSARToolbox | -1 » -2 |
| 9.40 | QSARToolbox | -1 » -2 |
| 9.40 | IUPAC digitized pKa | -1 » -2 |
| 9.69 | QSARToolbox | -1 » -2 |
| 9.69 | IUPAC digitized pKa | -1 » -2 |
| 9.69 | OCHEM | -1 » -2 |
| 9.69 | OCHEM | -1 » -2 |
| 9.93 | IUPAC digitized pKa | -1 » -2 |
| 9.93 | QSARToolbox | -1 » -2 |
| 9.94 | IUPAC digitized pKa | -1 » -2 |
| 10.02 | IUPAC digitized pKa | -1 » -2 |
| 10.05 | QSARToolbox | -1 » -2 |
| 10.20 | IUPAC digitized pKa | -1 » -2 |
| 10.20 | AttenGpKa training set | -1 » -2 |