Molecule ID: mol380
SMILES: O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1
InChI: InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.60 | OCHEM | 1 » 0 |
| 7.60 | AvLiLuMoVe | 1 » 0 |
| 7.60 | Settimo | 1 » 0 |
| 7.60 | AttenGpKa training set | 1 » 0 |