Molecule ID: mol338
SMILES: COC1(OC)C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1
InChI: InChI=1S/C25H27FN4O4/c1-33-25(34-2)11-18-19-20(21(30(18)13-25)15-5-7-16(8-6-15)22(27)28)24(32)29(23(19)31)12-14-3-9-17(26)10-4-14/h3-10,18-21H,11-13H2,1-2H3,(H3,27,28)/t18-,19+,20+,21+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.20 | OCHEM | 2 » 1 |
| 3.20 | Settimo | 2 » 1 |