N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
Formula:C20H19N4O4Br3
Mutagenic:low
Tumorigenic:none
Reproductive Effective:high
N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide is not a drug-like molecule.
| MolName | N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide |
| MolecularFormula | C20H19N4O4Br3 |
| Smiles | [O-][N+](c(cc1)cc(/C=N\NC(COc(c(Br)cc(Br)c2)c2Br)=O)c1N1CCCCC1)=O |
| InChI | InChI=1S/C20H19Br3N4O4/c21-14-9-16(22)20(17(23)10-14)31-12-19(28)25-24-11-13-8-15(27(29)30)4-5-18(13)26-6-2-1-3-7-26/h4-5,8-11H,1-3,6-7,12H2,(H,25,28) |
| InChIK | UFDGTPBLZJVAHV-UHFFFAOYSA-N |
| TotalMolweight | 619.107 |
| Molweight | 619.107 |
| MonoisotopicMass | 615.895639 |
| CLogP | 4.8635 |
| CLogS | -7.455 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 355.91 |
| Relative PSA | 0.22472 |
| PolarSurfaceArea | 99.75 |
| Druglikeness | -2.7202 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde; polyhalo aromatic ring |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 5 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide | 2 - N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
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