N-benzyl-N'-[(Z)-(5-nitrofuran-2-yl)methylideneamino]butanediamide
Formula:C16H16N4O5
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-benzyl-N'-[(Z)-(5-nitrofuran-2-yl)methylideneamino]butanediamide is a drug-like molecule.
| MolName | N-benzyl-N'-[(Z)-(5-nitrofuran-2-yl)methylideneamino]butanediamide |
| MolecularFormula | C16H16N4O5 |
| Smiles | [O-][N+](c1ccc(/C=N\NC(CCC(NCc2ccccc2)=O)=O)o1)=O |
| InChI | InChI=1S/C16H16N4O5/c21-14(17-10-12-4-2-1-3-5-12)7-8-15(22)19-18-11-13-6-9-16(25-13)20(23)24/h1-6,9,11H,7-8,10H2,(H,17,21)(H,19,22) |
| InChIK | FKRKQZWHKYSDJL-UHFFFAOYSA-N |
| TotalMolweight | 344.326 |
| Molweight | 344.326 |
| MonoisotopicMass | 344.112071 |
| CLogP | 1.3806 |
| CLogS | -4.548 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 270.84 |
| Relative PSA | 0.38783 |
| PolarSurfaceArea | 129.52 |
| Druglikeness | 2.5916 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.72 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-benzyl-N'-[(Z)-(5-nitrofuran-2-yl)methylideneamino]butanediamide | 2 - N-benzyl-N'-[(Z)-(5-nitrofuran-2-yl)methylideneamino]butanediamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off