(E)-2-benzoyl-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enenitrile
Formula:C23H15NO2I2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-2-benzoyl-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-2-benzoyl-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enenitrile |
| MolecularFormula | C23H15NO2I2 |
| Smiles | N#C/C(/C(c1ccccc1)=O)=C\c(cc1I)cc(I)c1OCc1ccccc1 |
| InChI | InChI=1S/C23H15I2NO2/c24-20-12-17(11-19(14-26)22(27)18-9-5-2-6-10-18)13-21(25)23(20)28-15-16-7-3-1-4-8-16/h1-13H,15H2 |
| InChIK | AVQQHXJBOWUGKA-UHFFFAOYSA-N |
| TotalMolweight | 591.177 |
| Molweight | 591.177 |
| MonoisotopicMass | 590.919225 |
| CLogP | 5.3781 |
| CLogS | -7.485 |
| H Acceptors | 3 |
| TotalSurfaceArea | 333.27 |
| Relative PSA | 0.10982 |
| PolarSurfaceArea | 50.09 |
| Druglikeness | -3.4033 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 7 |
| StereoCon |
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