Molecule ID: mol332
SMILES: COC1C=CC(CN2C(=O)[C@H]3C([C@H]2CC(F)F)[C@@H]2CCCN2[C@H]3c2ccc(C#N)cc2)=CC1
InChI: InChI=1S/C26H29F2N3O2/c1-33-19-10-6-17(7-11-19)15-31-21(13-22(27)28)23-20-3-2-12-30(20)25(24(23)26(31)32)18-8-4-16(14-29)5-9-18/h4-10,19-25H,2-3,11-13,15H2,1H3/t19?,20-,21+,23?,24-,25-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.00 | OCHEM | 1 » 0 |
| 6.00 | AvLiLuMoVe | 1 » 0 |
| 6.00 | Settimo | 1 » 0 |