Molecule ID: mol5431
SMILES: N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChI: InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.20 | QSARToolbox | 1 » 0 |
| 2.21 | OCHEM | 1 » 0 |
| 2.21 | OCHEM | 1 » 0 |
| 2.21 | Baltruschat ChEMBL | 1 » 0 |
| 2.29 | AttenGpKa training set | 1 » 0 |
| 2.32 | IUPAC digitized pKa | 1 » 0 |
| 8.60 | QSARToolbox | 0 » -1 |
| 8.72 | IUPAC digitized pKa | 0 » -1 |
| 8.76 | AttenGpKa training set | 0 » -1 |
| 8.77 | OCHEM | 0 » -1 |
| 8.77 | OCHEM | 0 » -1 |
| 8.77 | QSARToolbox | 0 » -1 |
| 9.03 | IUPAC digitized pKa | 0 » -1 |
| 9.69 | QSARToolbox | -1 » -2 |
| 9.81 | OCHEM | -1 » -2 |
| 9.96 | IUPAC digitized pKa | -1 » -2 |
| 9.96 | AttenGpKa training set | -1 » -2 |
| 11.79 | IUPAC digitized pKa | -2 » -3 |
| 12.14 | AttenGpKa training set | -2 » -3 |
| 12.73 | OCHEM | -2 » -3 |
| 12.73 | Baltruschat ChEMBL | -2 » -3 |