2-[[2-bromo-4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile
Formula:C24H15N2O2Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[[2-bromo-4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile is not a drug-like molecule.
| MolName | 2-[[2-bromo-4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile |
| MolecularFormula | C24H15N2O2Br |
| Smiles | N#C/C(/C(c1ccccc1)=O)=C\c(cc1)cc(Br)c1OCc(cccc1)c1C#N |
| InChI | InChI=1S/C24H15BrN2O2/c25-22-13-17(12-21(15-27)24(28)18-6-2-1-3-7-18)10-11-23(22)29-16-20-9-5-4-8-19(20)14-26/h1-13H,16H2 |
| InChIK | KPKWABYQQWFHLY-UHFFFAOYSA-N |
| TotalMolweight | 443.299 |
| Molweight | 443.299 |
| MonoisotopicMass | 442.031689 |
| CLogP | 5.0647 |
| CLogS | -7.06 |
| H Acceptors | 4 |
| TotalSurfaceArea | 321.05 |
| Relative PSA | 0.15624 |
| PolarSurfaceArea | 73.88 |
| Druglikeness | -5.8151 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| StereoCon |
Click to Load Molecule:
1 - 2-[[2-bromo-4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile | 2 - 2-[[2-bromo-4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off