(E)-2-cyano-3-[5-(2,4,6-trichlorophenyl)furan-2-yl]prop-2-enamide
Formula:C14H7N2O2Cl3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(E)-2-cyano-3-[5-(2,4,6-trichlorophenyl)furan-2-yl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-[5-(2,4,6-trichlorophenyl)furan-2-yl]prop-2-enamide |
| MolecularFormula | C14H7N2O2Cl3 |
| Smiles | NC(/C(/C#N)=C/c1ccc(-c(c(Cl)cc(Cl)c2)c2Cl)o1)=O |
| InChI | InChI=1S/C14H7Cl3N2O2/c15-8-4-10(16)13(11(17)5-8)12-2-1-9(21-12)3-7(6-18)14(19)20/h1-5H,(H2,19,20) |
| InChIK | PJRQBHKMTSGXKO-UHFFFAOYSA-N |
| TotalMolweight | 341.581 |
| Molweight | 341.581 |
| MonoisotopicMass | 339.957309 |
| CLogP | 3.685 |
| CLogS | -6.015 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 241.66 |
| Relative PSA | 0.23165 |
| PolarSurfaceArea | 80.02 |
| Druglikeness | -1.9425 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | twice activated DB; polyhalo aromatic ring |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Symmetricatoms | 3 |
| Amides | 1 |
| StereoCon |
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