Molecule ID: mol28981
SMILES: O=P(O)(O)Cc1nc2ccccc2[nH]1
InChI: InChI=1S/C8H9N2O3P/c11-14(12,13)5-8-9-6-3-1-2-4-7(6)10-8/h1-4H,5H2,(H,9,10)(H2,11,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.50 | AttenGpKa training set | 1 » 0 |
| 5.37 | AttenGpKa training set | 0 » -1 |
| 7.41 | AttenGpKa training set | -1 » -2 |
| 14.65 | AttenGpKa training set | -2 » -3 |