Molecule ID: mol29968
SMILES: OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4O)ncnc32)[C@H](O)[C@@H]1O
InChI: InChI=1S/C17H19N5O5/c23-6-11-13(25)14(26)17(27-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-3-1-2-4-10(9)24/h1-4,7-8,11,13-14,17,23-26H,5-6H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.04 | AttenGpKa training set | 1 » 0 |