(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide
Formula:C21H11N3O4BrF3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide |
| MolecularFormula | C21H11N3O4BrF3 |
| Smiles | N#C/C(/C(Nc(cc1)c(C(F)(F)F)cc1[N+]([O-])=O)=O)=C\c1ccc(-c(cc2)ccc2Br)o1 |
| InChI | InChI=1S/C21H11BrF3N3O4/c22-14-3-1-12(2-4-14)19-8-6-16(32-19)9-13(11-26)20(29)27-18-7-5-15(28(30)31)10-17(18)21(23,24)25/h1-10H,(H,27,29) |
| InChIK | LXEYPWHUCRMLFL-UHFFFAOYSA-N |
| TotalMolweight | 506.233 |
| Molweight | 506.233 |
| MonoisotopicMass | 504.988502 |
| CLogP | 4.5791 |
| CLogS | -7.302 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 329.86 |
| Relative PSA | 0.25038 |
| PolarSurfaceArea | 111.85 |
| Druglikeness | -14.783 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide | 2 - (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide
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