Molecule ID: mol18119
SMILES: O=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)C(c3ccccc3)N3CCC(O)CC3)cc2)cc1)[C@@H]1CCCN1C(=O)C(c1ccccc1)N1CCC(O)CC1
InChI: InChI=1S/C50H56N6O6/c57-41-25-31-53(32-26-41)45(37-9-3-1-4-10-37)49(61)55-29-7-13-43(55)47(59)51-39-21-17-35(18-22-39)15-16-36-19-23-40(24-20-36)52-48(60)44-14-8-30-56(44)50(62)46(38-11-5-2-6-12-38)54-33-27-42(58)28-34-54/h1-6,9-12,17-24,41-46,57-58H,7-8,13-14,25-34H2,(H,51,59)(H,52,60)/t43-,44-,45?,46?/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.80 | Baltruschat ChEMBL | 1 » 0 |