Molecule ID: mol24423
SMILES: O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1CCCNCCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O
InChI: InChI=1S/C40H43N5O4/c46-37-29-13-7-11-27-33(42-21-3-1-4-22-42)17-15-31(35(27)29)39(48)44(37)25-9-19-41-20-10-26-45-38(47)30-14-8-12-28-34(43-23-5-2-6-24-43)18-16-32(36(28)30)40(45)49/h7-8,11-18,41H,1-6,9-10,19-26H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.25 | AttenGpKa training set | 1 » 0 |