Molecule ID: mol29621
SMILES: O=c1ccn(C2CC(O)C(CO)O2)c(=O)[nH]1
InChI: InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.26 | AttenGpKa training set | 0 » -1 |
| 9.26 | QSARToolbox | 0 » -1 |
| 9.30 | OCHEM | 0 » -1 |