1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4-[4-(trifluoromethoxy)phenyl]piperazine-2,5-dione
Formula:C16H11N4O6F3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4-[4-(trifluoromethoxy)phenyl]piperazine-2,5-dione is a drug-like molecule.
| MolName | 1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4-[4-(trifluoromethoxy)phenyl]piperazine-2,5-dione |
| MolecularFormula | C16H11N4O6F3 |
| Smiles | [O-][N+](c1ccc(/C=N\N(CC(N(C2)c(cc3)ccc3OC(F)(F)F)=O)C2=O)o1)=O |
| InChI | InChI=1S/C16H11F3N4O6/c17-16(18,19)29-11-3-1-10(2-4-11)21-8-14(25)22(9-13(21)24)20-7-12-5-6-15(28-12)23(26)27/h1-7H,8-9H2 |
| InChIK | PQCJSZMMUSOXBL-UHFFFAOYSA-N |
| TotalMolweight | 412.279 |
| Molweight | 412.279 |
| MonoisotopicMass | 412.06307 |
| CLogP | 1.6812 |
| CLogS | -4.832 |
| H Acceptors | 10 |
| TotalSurfaceArea | 280.72 |
| Relative PSA | 0.35345 |
| PolarSurfaceArea | 121.17 |
| Druglikeness | -3.4604 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4-[4-(trifluoromethoxy)phenyl]piperazine-2,5-dione | 2 - 1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4-[4-(trifluoromethoxy)phenyl]piperazine-2,5-dione
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