N'-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
Formula:C20H13N4O5F3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N'-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide is a drug-like molecule.
| MolName | N'-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide |
| MolecularFormula | C20H13N4O5F3 |
| Smiles | [O-][N+](c1cccc(-c2ccc(/C=N/NC(C(Nc3cccc(C(F)(F)F)c3)=O)=O)o2)c1)=O |
| InChI | InChI=1S/C20H13F3N4O5/c21-20(22,23)13-4-2-5-14(10-13)25-18(28)19(29)26-24-11-16-7-8-17(32-16)12-3-1-6-15(9-12)27(30)31/h1-11H,(H,25,28)(H,26,29) |
| InChIK | AHGNTWGGKKHRLT-UHFFFAOYSA-N |
| TotalMolweight | 446.34 |
| Molweight | 446.34 |
| MonoisotopicMass | 446.083805 |
| CLogP | 3.0095 |
| CLogS | -6.223 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 318.78 |
| Relative PSA | 0.32951 |
| PolarSurfaceArea | 129.52 |
| Druglikeness | -6.6067 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde; limit! oxal-diamide |
| Shape Index | 0.59375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| 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 - N'-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide | 2 - N'-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
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