(2E,4Z)-4-chloro-2-cyano-5-phenylpenta-2,4-dienethioamide
Formula:C12H9N2ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E,4Z)-4-chloro-2-cyano-5-phenylpenta-2,4-dienethioamide is a drug-like molecule.
| MolName | (2E,4Z)-4-chloro-2-cyano-5-phenylpenta-2,4-dienethioamide |
| MolecularFormula | C12H9N2ClS |
| Smiles | NC(/C(/C#N)=C/C(/Cl)=C/c1ccccc1)=S |
| InChI | InChI=1S/C12H9ClN2S/c13-11(7-10(8-14)12(15)16)6-9-4-2-1-3-5-9/h1-7H,(H2,15,16) |
| InChIK | IOXAKIOTEKNKKK-UHFFFAOYSA-N |
| TotalMolweight | 248.736 |
| Molweight | 248.736 |
| MonoisotopicMass | 248.017495 |
| CLogP | 2.5193 |
| CLogS | -4.287 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 201.04 |
| Relative PSA | 0.28268 |
| PolarSurfaceArea | 81.9 |
| Druglikeness | -4.9608 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; allyl/benzyl chloride; thio-amide/urea |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| StereoCon |
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