Molecule ID: mol5444
SMILES: O=P(O)(O)CCCNc1ccccc1
InChI: InChI=1S/C9H14NO3P/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H2,11,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.10 | QSARToolbox | 1 » 0 |
| 2.10 | AttenGpKa training set | 1 » 0 |
| 4.25 | OCHEM | 0 » -1 |
| 7.15 | OCHEM | -1 » -2 |
| 7.17 | AttenGpKa training set | -1 » -2 |
| 7.17 | QSARToolbox | -1 » -2 |