(3E,5E,7E)-1-chloro-8-(4-nitrophenyl)octa-3,5,7-trien-2-one
Formula:C14H12NO3Cl
Mutagenic:low
Tumorigenic:high
Reproductive Effective:high
(3E,5E,7E)-1-chloro-8-(4-nitrophenyl)octa-3,5,7-trien-2-one is a drug-like molecule.
| MolName | (3E,5E,7E)-1-chloro-8-(4-nitrophenyl)octa-3,5,7-trien-2-one |
| MolecularFormula | C14H12NO3Cl |
| Smiles | [O-][N+](c1ccc(/C=C/C=C/C=C/C(CCl)=O)cc1)=O |
| InChI | InChI=1S/C14H12ClNO3/c15-11-14(17)6-4-2-1-3-5-12-7-9-13(10-8-12)16(18)19/h1-10H,11H2 |
| InChIK | WJTUPHFKGOKHCU-UHFFFAOYSA-N |
| TotalMolweight | 277.706 |
| Molweight | 277.706 |
| MonoisotopicMass | 277.050571 |
| CLogP | 2.7725 |
| CLogS | -3.931 |
| H Acceptors | 4 |
| TotalSurfaceArea | 223.36 |
| Relative PSA | 0.19457 |
| PolarSurfaceArea | 62.89 |
| Druglikeness | -4.6121 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.78947 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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