(E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide
Formula:C21H10N3O4Cl2F3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide |
| MolecularFormula | C21H10N3O4Cl2F3 |
| Smiles | N#C/C(/C(Nc(cc1)c(C(F)(F)F)cc1[N+]([O-])=O)=O)=C\c1ccc(-c(cc2)cc(Cl)c2Cl)o1 |
| InChI | InChI=1S/C21H10Cl2F3N3O4/c22-16-4-1-11(8-17(16)23)19-6-3-14(33-19)7-12(10-27)20(30)28-18-5-2-13(29(31)32)9-15(18)21(24,25)26/h1-9H,(H,28,30) |
| InChIK | HPBUCJMADJPZCY-UHFFFAOYSA-N |
| TotalMolweight | 496.227 |
| Molweight | 496.227 |
| MonoisotopicMass | 495.000045 |
| CLogP | 5.0659 |
| CLogS | -7.94 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 342.07 |
| Relative PSA | 0.24144 |
| PolarSurfaceArea | 111.85 |
| Druglikeness | -12.928 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide | 2 - (E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide
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