N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
Formula:C13H8N3O4Br3S
Mutagenic:low
Tumorigenic:none
Reproductive Effective:high
N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide is not a drug-like molecule.
| MolName | N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide |
| MolecularFormula | C13H8N3O4Br3S |
| Smiles | [O-][N+](c1ccc(/C=N\NC(COc(c(Br)cc(Br)c2)c2Br)=O)s1)=O |
| InChI | InChI=1S/C13H8Br3N3O4S/c14-7-3-9(15)13(10(16)4-7)23-6-11(20)18-17-5-8-1-2-12(24-8)19(21)22/h1-5H,6H2,(H,18,20) |
| InChIK | HDPBCMWQUWCZFO-UHFFFAOYSA-N |
| TotalMolweight | 542.002 |
| Molweight | 542.002 |
| MonoisotopicMass | 538.77856 |
| CLogP | 4.0867 |
| CLogS | -6.623 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 286.25 |
| Relative PSA | 0.33813 |
| PolarSurfaceArea | 124.75 |
| Druglikeness | -1.4222 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde; polyhalo aromatic ring |
| Shape Index | 0.66667 |
| 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 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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