Molecule ID: mol29040
SMILES: O=P(O)(O)C(NCc1ccccc1)c1ccncc1
InChI: InChI=1S/C13H15N2O3P/c16-19(17,18)13(12-6-8-14-9-7-12)15-10-11-4-2-1-3-5-11/h1-9,13,15H,10H2,(H2,16,17,18)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.71 | AttenGpKa training set | 1 » 0 |
| 5.29 | AttenGpKa training set | 0 » -1 |
| 8.04 | AttenGpKa training set | -1 » -2 |