[4-bromo-2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl] thiophene-2-carboxylate
Formula:C20H12O3BrFS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-bromo-2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl] thiophene-2-carboxylate is not a drug-like molecule.
| MolName | [4-bromo-2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl] thiophene-2-carboxylate |
| MolecularFormula | C20H12O3BrFS |
| Smiles | O=C(/C=C/c(cc1)ccc1F)c(cc(cc1)Br)c1OC(c1cccs1)=O |
| InChI | InChI=1S/C20H12BrFO3S/c21-14-6-10-18(25-20(24)19-2-1-11-26-19)16(12-14)17(23)9-5-13-3-7-15(22)8-4-13/h1-12H |
| InChIK | VIBOKXOLACOGOL-UHFFFAOYSA-N |
| TotalMolweight | 431.28 |
| Molweight | 431.28 |
| MonoisotopicMass | 429.967454 |
| CLogP | 5.4269 |
| CLogS | -6.468 |
| H Acceptors | 3 |
| TotalSurfaceArea | 285.7 |
| Relative PSA | 0.19755 |
| PolarSurfaceArea | 71.61 |
| Druglikeness | -0.48458 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| StereoCon |
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