Molecule ID: mol84
SMILES: CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
InChI: InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.84 | Baltruschat ChEMBL | 1 » 0 |
| 5.40 | QSARToolbox | 1 » 0 |
| 6.40 | QSARToolbox | 1 » 0 |
| 6.60 | Baltruschat ChEMBL | 1 » 0 |
| 8.70 | Baltruschat ChEMBL | 1 » 0 |
| 8.73 | OCHEM | 1 » 0 |
| 8.73 | OCHEM | 1 » 0 |
| 8.73 | Baltruschat ChEMBL | 1 » 0 |
| 8.73 | Baltruschat ChEMBL | 1 » 0 |
| 8.73 | Baltruschat ChEMBL | 1 » 0 |
| 9.06 | OCHEM | 1 » 0 |
| 9.06 | Settimo | 1 » 0 |
| 9.37 | Baltruschat ChEMBL | 1 » 0 |