(2E,4Z)-5-chloro-5-(4-chlorophenyl)-2-cyanopenta-2,4-dienamide
Formula:C12H8N2OCl2
Mutagenic:high
Tumorigenic:low
Reproductive Effective:low
(2E,4Z)-5-chloro-5-(4-chlorophenyl)-2-cyanopenta-2,4-dienamide is a drug-like molecule.
| MolName | (2E,4Z)-5-chloro-5-(4-chlorophenyl)-2-cyanopenta-2,4-dienamide |
| MolecularFormula | C12H8N2OCl2 |
| Smiles | NC(/C(/C#N)=C/C=C(/c(cc1)ccc1Cl)\Cl)=O |
| InChI | InChI=1S/C12H8Cl2N2O/c13-10-4-1-8(2-5-10)11(14)6-3-9(7-15)12(16)17/h1-6H,(H2,16,17) |
| InChIK | QOQMSTNLZICRRC-UHFFFAOYSA-N |
| TotalMolweight | 267.115 |
| Molweight | 267.115 |
| MonoisotopicMass | 266.001367 |
| CLogP | 2.4694 |
| CLogS | -2.544 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 201.5 |
| Relative PSA | 0.20779 |
| PolarSurfaceArea | 66.88 |
| Druglikeness | -2.9448 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | twice activated DB; allyl/benzyl chloride |
| Shape Index | 0.64706 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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