N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
Formula:C13H8N3O5Cl3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide is a drug-like molecule.
| MolName | N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide |
| MolecularFormula | C13H8N3O5Cl3 |
| Smiles | [O-][N+](c1ccc(/C=N\NC(COc(c(Cl)c2)cc(Cl)c2Cl)=O)o1)=O |
| InChI | InChI=1S/C13H8Cl3N3O5/c14-8-3-10(16)11(4-9(8)15)23-6-12(20)18-17-5-7-1-2-13(24-7)19(21)22/h1-5H,6H2,(H,18,20) |
| InChIK | WGSITDUOSABXNH-UHFFFAOYSA-N |
| TotalMolweight | 392.582 |
| Molweight | 392.582 |
| MonoisotopicMass | 390.952953 |
| CLogP | 3.213 |
| CLogS | -6.376 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 270.37 |
| Relative PSA | 0.33487 |
| PolarSurfaceArea | 109.65 |
| Druglikeness | 3.0406 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde; polyhalo aromatic ring |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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