(E)-2-benzoyl-3-(4-bromo-5-phenylsulfanylfuran-2-yl)prop-2-enenitrile
Formula:C20H12NO2BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-2-benzoyl-3-(4-bromo-5-phenylsulfanylfuran-2-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-benzoyl-3-(4-bromo-5-phenylsulfanylfuran-2-yl)prop-2-enenitrile |
| MolecularFormula | C20H12NO2BrS |
| Smiles | N#C/C(/C(c1ccccc1)=O)=C\c(o1)cc(Br)c1Sc1ccccc1 |
| InChI | InChI=1S/C20H12BrNO2S/c21-18-12-16(24-20(18)25-17-9-5-2-6-10-17)11-15(13-22)19(23)14-7-3-1-4-8-14/h1-12H |
| InChIK | QWVMHBMHJGRRAI-UHFFFAOYSA-N |
| TotalMolweight | 410.29 |
| Molweight | 410.29 |
| MonoisotopicMass | 408.97721 |
| CLogP | 4.9882 |
| CLogS | -6.177 |
| H Acceptors | 3 |
| TotalSurfaceArea | 282.76 |
| Relative PSA | 0.20583 |
| PolarSurfaceArea | 79.3 |
| Druglikeness | -8.7075 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| StereoCon |
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