(E)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide
Formula:C21H11N4O6F3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide |
| MolecularFormula | C21H11N4O6F3 |
| Smiles | N#C/C(/C(Nc(cc1)c(C(F)(F)F)cc1[N+]([O-])=O)=O)=C\c1ccc(-c2cc([N+]([O-])=O)ccc2)o1 |
| InChI | InChI=1S/C21H11F3N4O6/c22-21(23,24)17-10-15(28(32)33)4-6-18(17)26-20(29)13(11-25)9-16-5-7-19(34-16)12-2-1-3-14(8-12)27(30)31/h1-10H,(H,26,29) |
| InChIK | CJWJMIRYVIWDDA-UHFFFAOYSA-N |
| TotalMolweight | 472.334 |
| Molweight | 472.334 |
| MonoisotopicMass | 472.06307 |
| CLogP | 2.9323 |
| CLogS | -6.928 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 334.9 |
| Relative PSA | 0.33744 |
| PolarSurfaceArea | 157.67 |
| Druglikeness | -12.993 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - (E)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide | 2 - (E)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide
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