Molecule ID: mol5427
SMILES: N[C@@H](Cc1ccccc1)C(=O)O
InChI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.83 | QSARToolbox | 1 » 0 |
| 1.92 | QSARToolbox | 1 » 0 |
| 2.01 | IUPAC digitized pKa | 1 » 0 |
| 2.02 | IUPAC digitized pKa | 1 » 0 |
| 2.16 | IUPAC digitized pKa | 1 » 0 |
| 2.20 | OCHEM | 1 » 0 |
| 2.20 | OCHEM | 1 » 0 |
| 2.20 | OCHEM | 1 » 0 |
| 2.20 | Baltruschat ChEMBL | 1 » 0 |
| 2.23 | AttenGpKa training set | 1 » 0 |
| 2.27 | QSARToolbox | 1 » 0 |
| 2.58 | IUPAC digitized pKa | 1 » 0 |
| 3.71 | QSARToolbox | 1 » 0 |
| 3.82 | QSARToolbox | 1 » 0 |
| 4.32 | QSARToolbox | 1 » 0 |
| 4.38 | QSARToolbox | 1 » 0 |
| 8.89 | QSARToolbox | 0 » -1 |
| 8.95 | QSARToolbox | 0 » -1 |
| 9.02 | IUPAC digitized pKa | 0 » -1 |
| 9.05 | QSARToolbox | 0 » -1 |
| 9.08 | OCHEM | 0 » -1 |
| 9.09 | QSARToolbox | 0 » -1 |
| 9.15 | IUPAC digitized pKa | 0 » -1 |
| 9.18 | IUPAC digitized pKa | 0 » -1 |
| 9.21 | QSARToolbox | 0 » -1 |
| 9.23 | QSARToolbox | 0 » -1 |
| 9.24 | IUPAC digitized pKa | 0 » -1 |
| 9.31 | OCHEM | 0 » -1 |
| 9.31 | OCHEM | 0 » -1 |
| 9.34 | IUPAC digitized pKa | 0 » -1 |
| 9.36 | AttenGpKa training set | 0 » -1 |
| 9.48 | QSARToolbox | 0 » -1 |