Molecule ID: mol16441
SMILES: O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
InChI: InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.20 | OCHEM | 3 » 2 |
| 3.20 | Baltruschat ChEMBL | 3 » 2 |
| 7.40 | Baltruschat ChEMBL | 2 » 1 |
| 8.40 | OCHEM | 0 » -1 |
| 8.40 | Baltruschat ChEMBL | 0 » -1 |