Molecule ID: mol4512
SMILES: OC[C@H]1O[C@@H](n2cnc3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChI: InChI=1S/C13H16N2O5/c16-5-9-10(17)11(18)12(19)13(20-9)15-6-14-7-3-1-2-4-8(7)15/h1-4,6,9-13,16-19H,5H2/t9-,10-,11+,12-,13-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.97 | IUPAC digitized pKa | 1 » 0 |
| 4.01 | QSARToolbox | 1 » 0 |