(E)-4,4,4-trichloro-1-(4-nitrophenyl)but-2-en-1-one
Formula:C10H6NO3Cl3
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(E)-4,4,4-trichloro-1-(4-nitrophenyl)but-2-en-1-one is a drug-like molecule.
| MolName | (E)-4,4,4-trichloro-1-(4-nitrophenyl)but-2-en-1-one |
| MolecularFormula | C10H6NO3Cl3 |
| Smiles | [O-][N+](c(cc1)ccc1C(/C=C/C(Cl)(Cl)Cl)=O)=O |
| InChI | InChI=1S/C10H6Cl3NO3/c11-10(12,13)6-5-9(15)7-1-3-8(4-2-7)14(16)17/h1-6H |
| InChIK | OTMHSXSPMNUEDL-UHFFFAOYSA-N |
| TotalMolweight | 294.521 |
| Molweight | 294.521 |
| MonoisotopicMass | 292.941325 |
| CLogP | 2.7103 |
| CLogS | -4.273 |
| H Acceptors | 4 |
| TotalSurfaceArea | 197.85 |
| Relative PSA | 0.21966 |
| PolarSurfaceArea | 62.89 |
| Druglikeness | -5.1487 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | allyl/benzyl chloride; aromatic nitro |
| Shape Index | 0.64706 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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