Molecule ID: mol49
SMILES: CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23
InChI: InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.27 | OCHEM | 0 » -1 |
| 6.27 | Settimo | 0 » -1 |
| 6.33 | AvLiLuMoVe | 0 » -1 |
| 6.37 | OCHEM | 0 » -1 |
| 6.38 | OCHEM | 0 » -1 |
| 6.38 | OCHEM | 0 » -1 |
| 6.38 | OCHEM | 0 » -1 |
| 6.61 | AttenGpKa training set | 0 » -1 |