(E)-2-cyano-3-(2,4-dichlorophenyl)-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide
Formula:C17H8N3O3Cl2F3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-2-cyano-3-(2,4-dichlorophenyl)-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-(2,4-dichlorophenyl)-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide |
| MolecularFormula | C17H8N3O3Cl2F3 |
| Smiles | N#C/C(/C(Nc(cc1)c(C(F)(F)F)cc1[N+]([O-])=O)=O)=C\c(ccc(Cl)c1)c1Cl |
| InChI | InChI=1S/C17H8Cl2F3N3O3/c18-11-2-1-9(14(19)6-11)5-10(8-23)16(26)24-15-4-3-12(25(27)28)7-13(15)17(20,21)22/h1-7H,(H,24,26) |
| InChIK | VHVCFXRCOFGTAU-UHFFFAOYSA-N |
| TotalMolweight | 430.169 |
| Molweight | 430.169 |
| MonoisotopicMass | 428.98948 |
| CLogP | 4.127 |
| CLogS | -6.48 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 292.62 |
| Relative PSA | 0.23402 |
| PolarSurfaceArea | 98.71 |
| Druglikeness | -13.973 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-cyano-3-(2,4-dichlorophenyl)-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide | 2 - (E)-2-cyano-3-(2,4-dichlorophenyl)-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide
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