Molecule ID: mol306
SMILES: N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CF)[C@H]3[C@@H]3CCCN32)cc1
InChI: InChI=1S/C24H26F2N4O/c25-12-19-20-18-2-1-11-29(18)22(15-5-7-16(8-6-15)23(27)28)21(20)24(31)30(19)13-14-3-9-17(26)10-4-14/h3-10,18-22H,1-2,11-13H2,(H3,27,28)/t18-,19+,20+,21-,22-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.95 | AttenGpKa training set | 2 » 1 |
| 6.00 | OCHEM | 2 » 1 |
| 6.00 | Settimo | 2 » 1 |
| 10.98 | AttenGpKa training set | 1 » 0 |