Molecule ID: mol4533
SMILES: Cc1ccc2c(c1)ncn2[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChI: InChI=1S/C13H16N2O4/c1-7-2-3-9-8(4-7)14-6-15(9)13-12(18)11(17)10(16)5-19-13/h2-4,6,10-13,16-18H,5H2,1H3/t10-,11+,12-,13-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.15 | IUPAC digitized pKa | 1 » 0 |
| 4.17 | QSARToolbox | 1 » 0 |