[3-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] benzoate
Formula:C28H20O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[3-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] benzoate is not a drug-like molecule.
| MolName | [3-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] benzoate |
| MolecularFormula | C28H20O3 |
| Smiles | O=C(/C=C/c1cccc(OC(c2ccccc2)=O)c1)c(cc1)ccc1-c1ccccc1 |
| InChI | InChI=1S/C28H20O3/c29-27(24-17-15-23(16-18-24)22-9-3-1-4-10-22)19-14-21-8-7-13-26(20-21)31-28(30)25-11-5-2-6-12-25/h1-20H |
| InChIK | KEMDOVFKFATMPI-UHFFFAOYSA-N |
| TotalMolweight | 404.464 |
| Molweight | 404.464 |
| MonoisotopicMass | 404.141245 |
| CLogP | 6.3935 |
| CLogS | -7.396 |
| H Acceptors | 3 |
| TotalSurfaceArea | 324.54 |
| Relative PSA | 0.11117 |
| PolarSurfaceArea | 43.37 |
| Druglikeness | 0.078164 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64516 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| StereoCon |
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