4-[(E)-3-(3-bromophenyl)prop-2-enoyl]benzonitrile
Formula:C16H10NOBr
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-3-(3-bromophenyl)prop-2-enoyl]benzonitrile is a drug-like molecule.
| MolName | 4-[(E)-3-(3-bromophenyl)prop-2-enoyl]benzonitrile |
| MolecularFormula | C16H10NOBr |
| Smiles | N#Cc(cc1)ccc1C(/C=C/c1cccc(Br)c1)=O |
| InChI | InChI=1S/C16H10BrNO/c17-15-3-1-2-12(10-15)6-9-16(19)14-7-4-13(11-18)5-8-14/h1-10H |
| InChIK | LQZYQMOGVXSQID-UHFFFAOYSA-N |
| TotalMolweight | 312.165 |
| Molweight | 312.165 |
| MonoisotopicMass | 310.994575 |
| CLogP | 3.8646 |
| CLogS | -5.447 |
| H Acceptors | 2 |
| TotalSurfaceArea | 217.61 |
| Relative PSA | 0.12224 |
| PolarSurfaceArea | 40.86 |
| Druglikeness | -5.7814 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Symmetricatoms | 2 |
| StereoCon |
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