[4-bromo-2-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl] furan-2-carboxylate
Formula:C18H11O4BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-bromo-2-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl] furan-2-carboxylate is a drug-like molecule.
| MolName | [4-bromo-2-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl] furan-2-carboxylate |
| MolecularFormula | C18H11O4BrS |
| Smiles | O=C(/C=C/c1cccs1)c(cc(cc1)Br)c1OC(c1ccco1)=O |
| InChI | InChI=1S/C18H11BrO4S/c19-12-5-8-16(23-18(21)17-4-1-9-22-17)14(11-12)15(20)7-6-13-3-2-10-24-13/h1-11H |
| InChIK | VOEIJODYSCHTGT-UHFFFAOYSA-N |
| TotalMolweight | 403.251 |
| Molweight | 403.251 |
| MonoisotopicMass | 401.956141 |
| CLogP | 4.5148 |
| CLogS | -5.836 |
| H Acceptors | 4 |
| TotalSurfaceArea | 269.04 |
| Relative PSA | 0.26223 |
| PolarSurfaceArea | 84.75 |
| Druglikeness | 0.48355 |
| 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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