3-fluoro-N-[(Z)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
Formula:C21H13N3O4F4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-fluoro-N-[(Z)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide is a drug-like molecule.
| MolName | 3-fluoro-N-[(Z)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide |
| MolecularFormula | C21H13N3O4F4 |
| Smiles | [O-][N+](c(cc(C(F)(F)F)cc1)c1Oc1c(/C=N\NC(c2cccc(F)c2)=O)cccc1)=O |
| InChI | InChI=1S/C21H13F4N3O4/c22-16-6-3-5-13(10-16)20(29)27-26-12-14-4-1-2-7-18(14)32-19-9-8-15(21(23,24)25)11-17(19)28(30)31/h1-12H,(H,27,29) |
| InChIK | VJLAMDCWCYIQER-UHFFFAOYSA-N |
| TotalMolweight | 447.343 |
| Molweight | 447.343 |
| MonoisotopicMass | 447.084219 |
| CLogP | 4.6247 |
| CLogS | -7.57 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 316.23 |
| Relative PSA | 0.24169 |
| PolarSurfaceArea | 96.51 |
| Druglikeness | -8.0495 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.53125 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-fluoro-N-[(Z)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide | 2 - 3-fluoro-N-[(Z)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
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