2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]acetamide
Formula:C17H19N5O4F
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]acetamide |
| MolecularFormula | C17H19N5O4F |
| Smiles | [O-][N+](c1ccc(/C=N\NC(C[NH+](CC2)CCN2c(cc2)ccc2F)=O)o1)=O |
| InChI | InChI=1S/C17H18FN5O4/c18-13-1-3-14(4-2-13)22-9-7-21(8-10-22)12-16(24)20-19-11-15-5-6-17(27-15)23(25)26/h1-6,11H,7-10,12H2,(H,20,24)/p+1 |
| InChIK | OHTMMXGSZZHVBQ-UHFFFAOYSA-O |
| TotalMolweight | 376.367 |
| Molweight | 376.367 |
| MonoisotopicMass | 376.142108 |
| CLogP | 0.5493 |
| CLogS | -4.069 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 296.64 |
| Relative PSA | 0.34277 |
| PolarSurfaceArea | 108.1 |
| Druglikeness | 3.1425 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.7037 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amines | 2 |
| AlkylAmines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]acetamide | 2 - 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]acetamide
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