Molecule ID: mol4541
SMILES: O[C@@H]1[C@@H](O)[C@H](n2cnc3ccccc32)OC[C@H]1O
InChI: InChI=1S/C12H14N2O4/c15-9-5-18-12(11(17)10(9)16)14-6-13-7-3-1-2-4-8(7)14/h1-4,6,9-12,15-17H,5H2/t9-,10+,11-,12-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.89 | IUPAC digitized pKa | 1 » 0 |
| 3.92 | QSARToolbox | 1 » 0 |