Molecule ID: mol298
SMILES: N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@@H](O)CN32)cc1
InChI: InChI=1S/C23H23FN4O3/c24-15-7-1-12(2-8-15)10-28-22(30)18-17-9-16(29)11-27(17)20(19(18)23(28)31)13-3-5-14(6-4-13)21(25)26/h1-8,16-20,29H,9-11H2,(H3,25,26)/t16-,17-,18+,19+,20+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.90 | OCHEM | 2 » 1 |
| 3.90 | Settimo | 2 » 1 |