4-[(Z)-(5-nitrofuran-2-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
Formula:C16H13N3O5
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
4-[(Z)-(5-nitrofuran-2-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is a drug-like molecule.
| MolName | 4-[(Z)-(5-nitrofuran-2-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione |
| MolecularFormula | C16H13N3O5 |
| Smiles | [O-][N+](c1ccc(/C=N\N(C(C(C23)C4C=CC3C43CC3)=O)C2=O)o1)=O |
| InChI | InChI=1S/C16H13N3O5/c20-14-12-9-2-3-10(16(9)5-6-16)13(12)15(21)18(14)17-7-8-1-4-11(24-8)19(22)23/h1-4,7,9-10,12-13H,5-6H2 |
| InChIK | JFKLJLWZHHMEHP-UHFFFAOYSA-N |
| TotalMolweight | 327.295 |
| Molweight | 327.295 |
| MonoisotopicMass | 327.085522 |
| CLogP | 0.6646 |
| CLogS | -4.358 |
| H Acceptors | 8 |
| TotalSurfaceArea | 217.61 |
| Relative PSA | 0.39369 |
| PolarSurfaceArea | 108.7 |
| Druglikeness | 4.1425 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 6 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 8 |
| Symmetricatoms | 6 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 4-[(Z)-(5-nitrofuran-2-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione | 2 - 4-[(Z)-(5-nitrofuran-2-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
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