[4-bromo-2-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl] thiophene-2-carboxylate
Formula:C18H11O3BrS2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-bromo-2-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl] thiophene-2-carboxylate is not a drug-like molecule.
| MolName | [4-bromo-2-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl] thiophene-2-carboxylate |
| MolecularFormula | C18H11O3BrS2 |
| Smiles | O=C(/C=C/c1cccs1)c(cc(cc1)Br)c1OC(c1cccs1)=O |
| InChI | InChI=1S/C18H11BrO3S2/c19-12-5-8-16(22-18(21)17-4-2-10-24-17)14(11-12)15(20)7-6-13-3-1-9-23-13/h1-11H |
| InChIK | LDLXFGBPOSPADB-UHFFFAOYSA-N |
| TotalMolweight | 419.318 |
| Molweight | 419.318 |
| MonoisotopicMass | 417.933296 |
| CLogP | 5.1927 |
| CLogS | -6.164 |
| H Acceptors | 3 |
| TotalSurfaceArea | 275.29 |
| Relative PSA | 0.27898 |
| PolarSurfaceArea | 99.85 |
| Druglikeness | 0.85542 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| StereoCon |
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