Molecule ID: mol19716
SMILES: COc1c(OCC(O)CNC(=N)N)cc2oc3cc(OCC(O)CNC(=N)N)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChI: InChI=1S/C32H44N6O8/c1-16(2)6-8-20-22(44-14-18(39)12-37-31(33)34)10-24-27(28(20)41)29(42)26-21(9-7-17(3)4)30(43-5)25(11-23(26)46-24)45-15-19(40)13-38-32(35)36/h6-7,10-11,18-19,39-41H,8-9,12-15H2,1-5H3,(H4,33,34,37)(H4,35,36,38)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 12.48 | Baltruschat ChEMBL | 0 » -1 |