Molecule ID: mol11558
SMILES: O=C(O)c1cccc2cccc(OP(=O)(O)O)c12
InChI: InChI=1S/C11H9O6P/c12-11(13)8-5-1-3-7-4-2-6-9(10(7)8)17-18(14,15)16/h1-6H,(H,12,13)(H2,14,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.97 | IUPAC digitized pKa | 0 » -1 |
| 0.97 | AttenGpKa training set | 0 » -1 |
| 0.97 | QSARToolbox | 0 » -1 |
| 4.08 | IUPAC digitized pKa | -1 » -2 |
| 4.08 | AttenGpKa training set | -1 » -2 |
| 6.57 | IUPAC digitized pKa | -2 » -3 |
| 6.57 | AttenGpKa training set | -2 » -3 |