[3-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate
Formula:C22H21O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[3-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate is not a drug-like molecule.
| MolName | [3-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate |
| MolecularFormula | C22H21O3Br |
| Smiles | O=C(C1CCCCC1)Oc1cccc(/C=C/C(c(cc2)ccc2Br)=O)c1 |
| InChI | InChI=1S/C22H21BrO3/c23-19-12-10-17(11-13-19)21(24)14-9-16-5-4-8-20(15-16)26-22(25)18-6-2-1-3-7-18/h4-5,8-15,18H,1-3,6-7H2 |
| InChIK | HIOMNFGCFHTXBK-UHFFFAOYSA-N |
| TotalMolweight | 413.31 |
| Molweight | 413.31 |
| MonoisotopicMass | 412.067406 |
| CLogP | 5.3598 |
| CLogS | -6.3 |
| H Acceptors | 3 |
| TotalSurfaceArea | 291.45 |
| Relative PSA | 0.12379 |
| PolarSurfaceArea | 43.37 |
| Druglikeness | -5.6261 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| StereoCon |
Click to Load Molecule:
1 - [3-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate | 2 - [3-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off