Molecule ID: mol47
SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChI: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.05 | AttenGpKa training set | 1 » 0 |
| 6.13 | OCHEM | 1 » 0 |
| 6.13 | Hunt | 1 » 0 |
| 6.13 | Hunt | 1 » 0 |
| 6.16 | OCHEM | 1 » 0 |
| 6.16 | Settimo | 1 » 0 |
| 6.20 | Baltruschat ChEMBL | 1 » 0 |
| 6.25 | OCHEM | 1 » 0 |
| 6.25 | Settimo | 1 » 0 |
| 6.39 | Baltruschat ChEMBL | 1 » 0 |
| 6.42 | AttenGpKa training set | 1 » 0 |
| 8.29 | AttenGpKa training set | 0 » -1 |
| 8.57 | OCHEM | 0 » -1 |
| 8.57 | Hunt | 0 » -1 |
| 8.57 | Hunt | 0 » -1 |
| 8.62 | QSARToolbox | 0 » -1 |
| 8.62 | QSARToolbox | 0 » -1 |
| 8.62 | OCHEM | 0 » -1 |
| 8.62 | Settimo | 0 » -1 |
| 8.68 | Baltruschat ChEMBL | 0 » -1 |