N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
Formula:C19H12N3O5Br3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide is not a drug-like molecule.
| MolName | N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide |
| MolecularFormula | C19H12N3O5Br3 |
| Smiles | [O-][N+](c(cc1)ccc1-c1ccc(/C=N\NC(COc(c(Br)cc(Br)c2)c2Br)=O)o1)=O |
| InChI | InChI=1S/C19H12Br3N3O5/c20-12-7-15(21)19(16(22)8-12)29-10-18(26)24-23-9-14-5-6-17(30-14)11-1-3-13(4-2-11)25(27)28/h1-9H,10H2,(H,24,26) |
| InChIK | WNBBIMDSINDTMW-UHFFFAOYSA-N |
| TotalMolweight | 602.032 |
| Molweight | 602.032 |
| MonoisotopicMass | 598.832705 |
| CLogP | 4.9694 |
| CLogS | -7.923 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 339.76 |
| Relative PSA | 0.26648 |
| PolarSurfaceArea | 109.65 |
| Druglikeness | -0.45048 |
| Mutagenic | high |
| Tumorigenic | high |
| 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 | 30 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide | 2 - N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
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