Molecule ID: mol971
SMILES: Nc1ccccc1
InChI: InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.70 | OCHEM | 1 » 0 |
| 0.70 | Baltruschat ChEMBL | 1 » 0 |
| 2.20 | OCHEM | 1 » 0 |
| 2.20 | Baltruschat ChEMBL | 1 » 0 |
| 4.16 | IUPAC digitized pKa | 1 » 0 |
| 4.24 | IUPAC digitized pKa | 1 » 0 |
| 4.33 | IUPAC digitized pKa | 1 » 0 |
| 4.37 | IUPAC digitized pKa | 1 » 0 |
| 4.42 | IUPAC digitized pKa | 1 » 0 |
| 4.43 | IUPAC digitized pKa | 1 » 0 |
| 4.45 | IUPAC digitized pKa | 1 » 0 |
| 4.51 | IUPAC digitized pKa | 1 » 0 |
| 4.53 | IUPAC digitized pKa | 1 » 0 |
| 4.54 | IUPAC digitized pKa | 1 » 0 |
| 4.56 | IUPAC digitized pKa | 1 » 0 |
| 4.58 | IUPAC digitized pKa | 1 » 0 |
| 4.58 | IUPAC digitized pKa | 1 » 0 |
| 4.58 | OCHEM | 1 » 0 |
| 4.58 | OCHEM | 1 » 0 |
| 4.58 | Baltruschat ChEMBL | 1 » 0 |
| 4.60 | IUPAC digitized pKa | 1 » 0 |
| 4.60 | IUPAC digitized pKa | 1 » 0 |
| 4.60 | OCHEM | 1 » 0 |
| 4.60 | IUPAC digitized pKa | 1 » 0 |
| 4.60 | Datawarrior | 1 » 0 |
| 4.60 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 4.60 | Baltruschat ChEMBL | 1 » 0 |
| 4.60 | Baltruschat ChEMBL | 1 » 0 |
| 4.60 | Baltruschat ChEMBL | 1 » 0 |
| 4.60 | AttenGpKa training set | 1 » 0 |
| 4.60 | IUPAC digitized pKa | 1 » 0 |
| 4.61 | IUPAC digitized pKa | 1 » 0 |
| 4.61 | IUPAC digitized pKa | 1 » 0 |
| 4.62 | IUPAC digitized pKa | 1 » 0 |
| 4.62 | IUPAC digitized pKa | 1 » 0 |
| 4.62 | IUPAC digitized pKa | 1 » 0 |
| 4.62 | IUPAC digitized pKa | 1 » 0 |
| 4.62 | Baltruschat ChEMBL | 1 » 0 |
| 4.62 | OCHEM | 1 » 0 |
| 4.63 | IUPAC digitized pKa | 1 » 0 |
| 4.64 | IUPAC digitized pKa | 1 » 0 |
| 4.64 | IUPAC digitized pKa | 1 » 0 |
| 4.64 | OCHEM | 1 » 0 |
| 4.64 | Hunt | 1 » 0 |
| 4.69 | IUPAC digitized pKa | 1 » 0 |
| 4.69 | IUPAC digitized pKa | 1 » 0 |
| 4.71 | IUPAC digitized pKa | 1 » 0 |
| 4.73 | IUPAC digitized pKa | 1 » 0 |
| 4.74 | IUPAC digitized pKa | 1 » 0 |
| 4.78 | IUPAC digitized pKa | 1 » 0 |
| 4.78 | IUPAC digitized pKa | 1 » 0 |
| 4.87 | IUPAC digitized pKa | 1 » 0 |