Molecule ID: mol16222
SMILES: O=C(Cn1cccc(O)c1=O)NCCN(CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O
InChI: InChI=1S/C27H33N7O9/c35-19-4-1-10-32(25(19)41)16-22(38)28-7-13-31(14-8-29-23(39)17-33-11-2-5-20(36)26(33)42)15-9-30-24(40)18-34-12-3-6-21(37)27(34)43/h1-6,10-12,35-37H,7-9,13-18H2,(H,28,38)(H,29,39)(H,30,40)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.82 | QSARToolbox | 1 » 0 |
| 5.99 | AttenGpKa training set | 1 » 0 |
| 8.13 | AttenGpKa training set | 0 » -1 |
| 8.69 | AttenGpKa training set | 0 » -1 |
| 8.70 | OCHEM | 0 » -1 |
| 8.70 | Baltruschat ChEMBL | 0 » -1 |
| 9.25 | AttenGpKa training set | 0 » -1 |