[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] thiophene-2-carboxylate
Formula:C20H12O3Cl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] thiophene-2-carboxylate is not a drug-like molecule.
| MolName | [4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] thiophene-2-carboxylate |
| MolecularFormula | C20H12O3Cl2S |
| Smiles | O=C(/C=C/c(c(Cl)ccc1)c1Cl)c(cc1)ccc1OC(c1cccs1)=O |
| InChI | InChI=1S/C20H12Cl2O3S/c21-16-3-1-4-17(22)15(16)10-11-18(23)13-6-8-14(9-7-13)25-20(24)19-5-2-12-26-19/h1-12H |
| InChIK | VIIRXZDUXKZOHY-UHFFFAOYSA-N |
| TotalMolweight | 403.284 |
| Molweight | 403.284 |
| MonoisotopicMass | 401.988419 |
| CLogP | 5.8129 |
| CLogS | -6.792 |
| H Acceptors | 3 |
| TotalSurfaceArea | 291.56 |
| Relative PSA | 0.19358 |
| PolarSurfaceArea | 71.61 |
| Druglikeness | 2.7188 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61538 |
| 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 | 5 |
| StereoCon |
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