Molecule ID: mol2573
SMILES: NCCc1c[nH]c2ccc(O)cc12
InChI: InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.90 | QSARToolbox | 1 » 0 |
| 9.80 | IUPAC digitized pKa | 1 » 0 |
| 9.97 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 10.00 | OCHEM | 0 » -1 |
| 10.00 | Hunt | 0 » -1 |
| 10.00 | OCHEM | 0 » -1 |
| 10.00 | QSARToolbox | 0 » -1 |
| 10.00 | IUPAC digitized pKa | 1 » 0 |
| 10.01 | AttenGpKa training set | 0 » -1 |
| 10.01 | QSARToolbox | 0 » -1 |
| 11.00 | AttenGpKa training set | 0 » -1 |
| 11.10 | IUPAC digitized pKa | 0 » -1 |
| 11.10 | OCHEM | 0 » -1 |
| 11.10 | QSARToolbox | 0 » -1 |
| 18.88 | AttenGpKa training set | -1 » -2 |