[4-bromo-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]phenyl] furan-2-carboxylate
Formula:C20H12O4BrF
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[4-bromo-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]phenyl] furan-2-carboxylate is a drug-like molecule.
| MolName | [4-bromo-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]phenyl] furan-2-carboxylate |
| MolecularFormula | C20H12O4BrF |
| Smiles | O=C(/C=C/c(cccc1)c1F)c(cc(cc1)Br)c1OC(c1ccco1)=O |
| InChI | InChI=1S/C20H12BrFO4/c21-14-8-10-18(26-20(24)19-6-3-11-25-19)15(12-14)17(23)9-7-13-4-1-2-5-16(13)22/h1-12H |
| InChIK | UCSUEHRMUXOBPP-UHFFFAOYSA-N |
| TotalMolweight | 415.213 |
| Molweight | 415.213 |
| MonoisotopicMass | 413.990299 |
| CLogP | 4.749 |
| CLogS | -6.14 |
| H Acceptors | 4 |
| TotalSurfaceArea | 279.45 |
| Relative PSA | 0.1796 |
| PolarSurfaceArea | 56.51 |
| Druglikeness | -2.5573 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53846 |
| 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 |
| StereoCon |
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