[(4-bromophenyl)-chloromethyl] (E)-3-phenylprop-2-enoate
Formula:C16H12O2BrCl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(4-bromophenyl)-chloromethyl] (E)-3-phenylprop-2-enoate is a drug-like molecule.
| MolName | [(4-bromophenyl)-chloromethyl] (E)-3-phenylprop-2-enoate |
| MolecularFormula | C16H12O2BrCl |
| Smiles | O=C(/C=C/c1ccccc1)OC(c(cc1)ccc1Br)Cl |
| InChI | InChI=1S/C16H12BrClO2/c17-14-9-7-13(8-10-14)16(18)20-15(19)11-6-12-4-2-1-3-5-12/h1-11,16H/t16-/m1/s1 |
| InChIK | CDGPMERCHWZAKF-MRXNPFEDSA-N |
| TotalMolweight | 351.626 |
| Molweight | 351.626 |
| MonoisotopicMass | 349.970918 |
| CLogP | 4.9703 |
| CLogS | -4.721 |
| H Acceptors | 2 |
| TotalSurfaceArea | 233.82 |
| Relative PSA | 0.098537 |
| PolarSurfaceArea | 26.3 |
| Druglikeness | -7.3845 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | allyl/benzyl chloride |
| Shape Index | 0.7 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| StereoCon | racemate |
Click to Load Molecule:
1 - [(4-bromophenyl)-chloromethyl] (E)-3-phenylprop-2-enoate | 2 - [(4-bromophenyl)-chloromethyl] (E)-3-phenylprop-2-enoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off