(E)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
Formula:C20H12N3OCl3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide |
| MolecularFormula | C20H12N3OCl3 |
| Smiles | N#C/C(/C(Nc(ccc(Cl)c1)c1Cl)=O)=C\c1cccn1-c(cc1)ccc1Cl |
| InChI | InChI=1S/C20H12Cl3N3O/c21-14-3-6-16(7-4-14)26-9-1-2-17(26)10-13(12-24)20(27)25-19-8-5-15(22)11-18(19)23/h1-11H,(H,25,27) |
| InChIK | VCKXFWHAKXMYKK-UHFFFAOYSA-N |
| TotalMolweight | 416.694 |
| Molweight | 416.694 |
| MonoisotopicMass | 415.004593 |
| CLogP | 5.0452 |
| CLogS | -8.315 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 303.87 |
| Relative PSA | 0.14786 |
| PolarSurfaceArea | 57.82 |
| Druglikeness | -0.75593 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | twice activated DB |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (E)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide | 2 - (E)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
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