(E)-N-benzyl-2-cyano-3-(2,6-dichlorophenyl)prop-2-enamide
Formula:C17H12N2OCl2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-N-benzyl-2-cyano-3-(2,6-dichlorophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-benzyl-2-cyano-3-(2,6-dichlorophenyl)prop-2-enamide |
| MolecularFormula | C17H12N2OCl2 |
| Smiles | N#C/C(/C(NCc1ccccc1)=O)=C\c(c(Cl)ccc1)c1Cl |
| InChI | InChI=1S/C17H12Cl2N2O/c18-15-7-4-8-16(19)14(15)9-13(10-20)17(22)21-11-12-5-2-1-3-6-12/h1-9H,11H2,(H,21,22) |
| InChIK | FJKGPACQWXISEF-UHFFFAOYSA-N |
| TotalMolweight | 331.201 |
| Molweight | 331.201 |
| MonoisotopicMass | 330.032667 |
| CLogP | 3.9097 |
| CLogS | -5.058 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 253.25 |
| Relative PSA | 0.15029 |
| PolarSurfaceArea | 52.89 |
| Druglikeness | -1.2541 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 5 |
| Amides | 1 |
| StereoCon |
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1 - (E)-N-benzyl-2-cyano-3-(2,6-dichlorophenyl)prop-2-enamide | 2 - (E)-N-benzyl-2-cyano-3-(2,6-dichlorophenyl)prop-2-enamide
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