2-[(2E,4E)-5-(2,6-dichlorophenyl)penta-2,4-dienylidene]propanedinitrile
Formula:C14H8N2Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(2E,4E)-5-(2,6-dichlorophenyl)penta-2,4-dienylidene]propanedinitrile is a drug-like molecule.
| MolName | 2-[(2E,4E)-5-(2,6-dichlorophenyl)penta-2,4-dienylidene]propanedinitrile |
| MolecularFormula | C14H8N2Cl2 |
| Smiles | N#CC(C#N)=C/C=C/C=C/c(c(Cl)ccc1)c1Cl |
| InChI | InChI=1S/C14H8Cl2N2/c15-13-7-4-8-14(16)12(13)6-3-1-2-5-11(9-17)10-18/h1-8H |
| InChIK | BFUHPYUHLCTRSM-UHFFFAOYSA-N |
| TotalMolweight | 275.138 |
| Molweight | 275.138 |
| MonoisotopicMass | 274.006452 |
| CLogP | 4.373 |
| CLogS | -5.04 |
| H Acceptors | 2 |
| TotalSurfaceArea | 225.23 |
| Relative PSA | 0.12041 |
| PolarSurfaceArea | 47.58 |
| Druglikeness | -8.4153 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; 1,1-dinitrile |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Symmetricatoms | 5 |
| StereoCon |
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1 - 2-[(2E,4E)-5-(2,6-dichlorophenyl)penta-2,4-dienylidene]propanedinitrile | 2 - 2-[(2E,4E)-5-(2,6-dichlorophenyl)penta-2,4-dienylidene]propanedinitrile
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