Molecule ID: mol4513
SMILES: Cc1cc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1C
InChI: InChI=1S/C15H20N2O5/c1-7-3-9-10(4-8(7)2)17(6-16-9)15-14(21)13(20)12(19)11(5-18)22-15/h3-4,6,11-15,18-21H,5H2,1-2H3/t11-,12-,13+,14-,15-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.60 | IUPAC digitized pKa | 1 » 0 |
| 4.63 | QSARToolbox | 1 » 0 |