Molecule ID: mol29917
SMILES: OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O
InChI: InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)/t9-,11-,12-,15-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.82 | AttenGpKa training set | 1 » 0 |