Molecule ID: mol28942
SMILES: CNc1cccc(P(=O)(O)O)c1
InChI: InChI=1S/C7H10NO3P/c1-8-6-3-2-4-7(5-6)12(9,10)11/h2-5,8H,1H3,(H2,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.10 | OCHEM | 1 » 0 |
| 1.10 | AttenGpKa training set | 1 » 0 |
| 1.10 | QSARToolbox | 1 » 0 |
| 1.10 | QSARToolbox | 1 » 0 |
| 4.72 | OCHEM | 0 » -1 |
| 4.90 | AttenGpKa training set | 0 » -1 |
| 7.30 | OCHEM | -1 » -2 |
| 7.30 | AttenGpKa training set | -1 » -2 |