Molecule ID: mol343
SMILES: COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChI: InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.20 | OCHEM | 1 » 0 |
| 6.20 | Baltruschat ChEMBL | 1 » 0 |
| 6.30 | OCHEM | 1 » 0 |
| 6.30 | Settimo | 1 » 0 |
| 6.30 | Settimo | 1 » 0 |
| 6.31 | Hunt | 1 » 0 |
| 6.31 | Hunt | 1 » 0 |
| 9.14 | OCHEM | 0 » -1 |
| 9.14 | Baltruschat ChEMBL | 0 » -1 |
| 9.30 | OCHEM | 0 » -1 |
| 9.30 | Settimo | 0 » -1 |
| 9.30 | Settimo | 0 » -1 |
| 9.51 | Hunt | 0 » -1 |
| 9.51 | Hunt | 0 » -1 |