Molecule ID: mol33
SMILES: O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChI: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.80 | OCHEM | 1 » 0 |
| 3.99 | OCHEM | 1 » 0 |
| 3.99 | OCHEM | 1 » 0 |
| 3.99 | OCHEM | 1 » 0 |
| 3.99 | Settimo | 1 » 0 |
| 4.00 | OCHEM | 1 » 0 |
| 4.00 | Baltruschat ChEMBL | 1 » 0 |
| 4.00 | Baltruschat ChEMBL | 1 » 0 |
| 4.00 | Baltruschat ChEMBL | 1 » 0 |
| 4.01 | OCHEM | 1 » 0 |
| 4.03 | OCHEM | 1 » 0 |
| 4.05 | QSARToolbox | 1 » 0 |
| 4.05 | QSARToolbox | 1 » 0 |
| 4.05 | QSARToolbox | 1 » 0 |
| 4.08 | Baltruschat ChEMBL | 1 » 0 |
| 4.08 | Baltruschat ChEMBL | 1 » 0 |
| 4.12 | AttenGpKa training set | 1 » 0 |
| 4.14 | Baltruschat ChEMBL | 1 » 0 |
| 4.15 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 4.15 | OCHEM | 1 » 0 |
| 4.15 | OCHEM | 1 » 0 |
| 4.15 | OCHEM | 1 » 0 |
| 4.15 | OCHEM | 1 » 0 |
| 4.16 | OCHEM | 1 » 0 |
| 4.16 | Baltruschat ChEMBL | 1 » 0 |
| 4.20 | OCHEM | 1 » 0 |
| 4.30 | OCHEM | 0 » -1 |
| 4.30 | Settimo | 0 » -1 |
| 4.30 | Settimo | 0 » -1 |
| 4.50 | OCHEM | 0 » -1 |
| 4.50 | Baltruschat ChEMBL | 0 » -1 |
| 4.80 | Baltruschat ChEMBL | 0 » -1 |
| 4.80 | Baltruschat ChEMBL | 0 » -1 |