Molecule ID: mol18250
SMILES: O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@H]2COC[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1
InChI: InChI=1S/C33H31Cl3F2N2O3/c34-25-5-1-4-21(30(25)35)16-40(23-10-11-23)33(41)29-24(15-22-17-42-18-28(29)39-22)20-8-6-19(7-9-20)3-2-14-43-32-27(38)13-12-26(37)31(32)36/h1,4-9,12-13,22-23,28,39H,2-3,10-11,14-18H2/t22-,28+/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.50 | Baltruschat ChEMBL | 1 » 0 |