[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 4-bromobenzoate
Formula:C22H15O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 4-bromobenzoate is not a drug-like molecule.
| MolName | [2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 4-bromobenzoate |
| MolecularFormula | C22H15O3Br |
| Smiles | O=C(/C=C/c(cccc1)c1OC(c(cc1)ccc1Br)=O)c1ccccc1 |
| InChI | InChI=1S/C22H15BrO3/c23-19-13-10-18(11-14-19)22(25)26-21-9-5-4-8-17(21)12-15-20(24)16-6-2-1-3-7-16/h1-15H |
| InChIK | CYTHKYGYGBNWNZ-UHFFFAOYSA-N |
| TotalMolweight | 407.262 |
| Molweight | 407.262 |
| MonoisotopicMass | 406.020456 |
| CLogP | 5.4595 |
| CLogS | -6.144 |
| H Acceptors | 3 |
| TotalSurfaceArea | 283.41 |
| Relative PSA | 0.12731 |
| PolarSurfaceArea | 43.37 |
| Druglikeness | -1.7118 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| StereoCon |
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1 - [2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 4-bromobenzoate | 2 - [2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 4-bromobenzoate
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