(E)-4,5-dichloro-1,5-diphenylpent-1-en-3-one
Formula:C17H14OCl2
Mutagenic:high
Tumorigenic:low
Reproductive Effective:low
(E)-4,5-dichloro-1,5-diphenylpent-1-en-3-one is a drug-like molecule.
| MolName | (E)-4,5-dichloro-1,5-diphenylpent-1-en-3-one |
| MolecularFormula | C17H14OCl2 |
| Smiles | O=C(C(C(c1ccccc1)Cl)Cl)/C=C/c1ccccc1 |
| InChI | InChI=1S/C17H14Cl2O/c18-16(14-9-5-2-6-10-14)17(19)15(20)12-11-13-7-3-1-4-8-13/h1-12,16-17H |
| InChIK | GHDKCDDHHJACMY-UHFFFAOYSA-N |
| TotalMolweight | 305.203 |
| Molweight | 305.203 |
| MonoisotopicMass | 304.042169 |
| CLogP | 4.8755 |
| CLogS | -4.57 |
| H Acceptors | 1 |
| TotalSurfaceArea | 233.11 |
| Relative PSA | 0.055939 |
| PolarSurfaceArea | 17.07 |
| Druglikeness | -0.24004 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | allyl/benzyl chloride |
| Shape Index | 0.65 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| StereoCenters | 2 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| StereoCon | unknown chirality |
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