Molecule ID: mol4008
SMILES: Cc1cc(=O)n(-c2ccccc2)n1C
InChI: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.00 | Baltruschat ChEMBL | 1 » 0 |
| 1.10 | QSARToolbox | 1 » 0 |
| 1.21 | AttenGpKa training set | 1 » 0 |
| 1.30 | Baltruschat ChEMBL | 1 » 0 |
| 1.38 | IUPAC digitized pKa | 1 » 0 |
| 1.40 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 1.40 | Baltruschat ChEMBL | 1 » 0 |
| 1.42 | QSARToolbox | 1 » 0 |
| 1.44 | OCHEM | 1 » 0 |
| 1.44 | Baltruschat ChEMBL | 1 » 0 |
| 1.44 | Baltruschat ChEMBL | 1 » 0 |
| 1.44 | QSARToolbox | 1 » 0 |
| 1.45 | Datawarrior | 1 » 0 |
| 1.45 | OCHEM | 1 » 0 |
| 1.45 | OCHEM | 1 » 0 |
| 1.45 | Baltruschat ChEMBL | 1 » 0 |
| 1.45 | QSARToolbox | 1 » 0 |
| 1.46 | QSARToolbox | 1 » 0 |
| 1.50 | OCHEM | 1 » 0 |
| 1.50 | QSARToolbox | 1 » 0 |
| 3.90 | OCHEM | 1 » 0 |
| 3.90 | Baltruschat ChEMBL | 1 » 0 |
| 5.40 | OCHEM | 1 » 0 |
| 5.40 | Baltruschat ChEMBL | 1 » 0 |