Molecule ID: mol28965
SMILES: CCNc1cccc(P(=O)(O)O)c1
InChI: InChI=1S/C8H12NO3P/c1-2-9-7-4-3-5-8(6-7)13(10,11)12/h3-6,9H,2H2,1H3,(H2,10,11,12)
| 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 |
| 4.71 | AttenGpKa training set | 0 » -1 |
| 4.90 | OCHEM | 0 » -1 |
| 7.20 | OCHEM | -1 » -2 |
| 7.24 | AttenGpKa training set | -1 » -2 |