[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl] 4-(trifluoromethyl)benzoate
Formula:C21H13O3F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl] 4-(trifluoromethyl)benzoate is not a drug-like molecule.
| MolName | [4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl] 4-(trifluoromethyl)benzoate |
| MolecularFormula | C21H13O3F3S |
| Smiles | O=C(/C=C/c1cccs1)c(cc1)ccc1OC(c1ccc(C(F)(F)F)cc1)=O |
| InChI | InChI=1S/C21H13F3O3S/c22-21(23,24)16-7-3-15(4-8-16)20(26)27-17-9-5-14(6-10-17)19(25)12-11-18-2-1-13-28-18/h1-13H |
| InChIK | TYJBEXCITSBMSZ-UHFFFAOYSA-N |
| TotalMolweight | 402.391 |
| Molweight | 402.391 |
| MonoisotopicMass | 402.053749 |
| CLogP | 5.4492 |
| CLogS | -6.098 |
| H Acceptors | 3 |
| TotalSurfaceArea | 290.18 |
| Relative PSA | 0.1945 |
| PolarSurfaceArea | 71.61 |
| Druglikeness | -4.8519 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| StereoCon |
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