(E)-2-benzoyl-3-[5-(3-bromophenyl)furan-2-yl]prop-2-enenitrile
Formula:C20H12NO2Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-benzoyl-3-[5-(3-bromophenyl)furan-2-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-benzoyl-3-[5-(3-bromophenyl)furan-2-yl]prop-2-enenitrile |
| MolecularFormula | C20H12NO2Br |
| Smiles | N#C/C(/C(c1ccccc1)=O)=C\c1ccc(-c2cccc(Br)c2)o1 |
| InChI | InChI=1S/C20H12BrNO2/c21-17-8-4-7-15(11-17)19-10-9-18(24-19)12-16(13-22)20(23)14-5-2-1-3-6-14/h1-12H |
| InChIK | IFJNBWLJXPYQKU-UHFFFAOYSA-N |
| TotalMolweight | 378.224 |
| Molweight | 378.224 |
| MonoisotopicMass | 377.00514 |
| CLogP | 4.8199 |
| CLogS | -6.406 |
| H Acceptors | 3 |
| TotalSurfaceArea | 265.27 |
| Relative PSA | 0.15347 |
| PolarSurfaceArea | 54 |
| Druglikeness | -4.3635 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Symmetricatoms | 2 |
| StereoCon |
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