N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
Formula:C20H12N4O6ClF3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide is a drug-like molecule.
| MolName | N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide |
| MolecularFormula | C20H12N4O6ClF3 |
| Smiles | [O-][N+](c(cc1)cc(Cl)c1-c1ccc(/C=N\NC(Cc(ccc(C(F)(F)F)c2)c2[N+]([O-])=O)=O)o1)=O |
| InChI | InChI=1S/C20H12ClF3N4O6/c21-16-9-13(27(30)31)3-5-15(16)18-6-4-14(34-18)10-25-26-19(29)7-11-1-2-12(20(22,23)24)8-17(11)28(32)33/h1-6,8-10H,7H2,(H,26,29) |
| InChIK | GEHGJFLDTWWNNI-UHFFFAOYSA-N |
| TotalMolweight | 496.784 |
| Molweight | 496.784 |
| MonoisotopicMass | 496.039747 |
| CLogP | 3.7497 |
| CLogS | -7.58 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 342.42 |
| Relative PSA | 0.32405 |
| PolarSurfaceArea | 146.24 |
| Druglikeness | -5.7576 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide | 2 - N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
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