Molecule ID: mol5476
SMILES: N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.99 | QSARToolbox | 1 » 0 |
| 2.18 | IUPAC digitized pKa | 1 » 0 |
| 2.30 | OCHEM | 1 » 0 |
| 2.36 | OCHEM | 1 » 0 |
| 2.36 | OCHEM | 1 » 0 |
| 2.36 | OCHEM | 1 » 0 |
| 2.38 | AttenGpKa training set | 1 » 0 |
| 2.38 | QSARToolbox | 1 » 0 |
| 2.40 | IUPAC digitized pKa | 1 » 0 |
| 2.43 | IUPAC digitized pKa | 1 » 0 |
| 2.46 | IUPAC digitized pKa | 1 » 0 |
| 2.46 | IUPAC digitized pKa | 1 » 0 |
| 2.46 | IUPAC digitized pKa | 1 » 0 |
| 2.46 | OCHEM | 1 » 0 |
| 2.46 | OCHEM | 1 » 0 |
| 3.42 | QSARToolbox | 1 » 0 |
| 3.49 | QSARToolbox | 1 » 0 |
| 4.22 | QSARToolbox | 1 » 0 |
| 4.26 | QSARToolbox | 1 » 0 |
| 8.85 | QSARToolbox | 0 » -1 |
| 8.89 | IUPAC digitized pKa | 0 » -1 |
| 8.90 | IUPAC digitized pKa | 0 » -1 |
| 9.28 | IUPAC digitized pKa | 0 » -1 |
| 9.33 | QSARToolbox | 0 » -1 |
| 9.38 | QSARToolbox | 0 » -1 |
| 9.39 | AttenGpKa training set | 0 » -1 |
| 9.39 | QSARToolbox | 0 » -1 |
| 9.39 | QSARToolbox | 0 » -1 |
| 9.40 | IUPAC digitized pKa | 0 » -1 |
| 9.40 | IUPAC digitized pKa | 0 » -1 |
| 9.41 | IUPAC digitized pKa | 0 » -1 |
| 9.41 | OCHEM | 0 » -1 |
| 9.41 | OCHEM | 0 » -1 |
| 9.42 | OCHEM | 0 » -1 |
| 9.42 | OCHEM | 0 » -1 |
| 9.42 | OCHEM | 0 » -1 |
| 9.44 | QSARToolbox | 0 » -1 |
| 9.44 | IUPAC digitized pKa | 0 » -1 |
| 9.57 | IUPAC digitized pKa | 0 » -1 |
| 9.57 | IUPAC digitized pKa | 0 » -1 |
| 10.00 | IUPAC digitized pKa | 0 » -1 |
| 11.66 | QSARToolbox | -1 » -2 |
| 11.66 | QSARToolbox | -1 » -2 |
| 11.73 | QSARToolbox | -1 » -2 |
| 11.96 | QSARToolbox | -1 » -2 |
| 16.82 | IUPAC digitized pKa | -1 » -2 |
| 16.82 | AttenGpKa training set | -1 » -2 |