[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate
Formula:C20H13O3BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate is not a drug-like molecule.
| MolName | [4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate |
| MolecularFormula | C20H13O3BrS |
| Smiles | O=C(/C=C/c(cc1)ccc1OC(c1cccs1)=O)c(cc1)ccc1Br |
| InChI | InChI=1S/C20H13BrO3S/c21-16-8-6-15(7-9-16)18(22)12-5-14-3-10-17(11-4-14)24-20(23)19-2-1-13-25-19/h1-13H |
| InChIK | QZZRJPYZSHBQDJ-UHFFFAOYSA-N |
| TotalMolweight | 413.29 |
| Molweight | 413.29 |
| MonoisotopicMass | 411.976876 |
| CLogP | 5.3261 |
| CLogS | -6.154 |
| H Acceptors | 3 |
| TotalSurfaceArea | 279.35 |
| Relative PSA | 0.20204 |
| PolarSurfaceArea | 71.61 |
| Druglikeness | 0.85542 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| StereoCon |
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