(1S,2S,6R,7R)-4-[(Z)-(5-iodofuran-2-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Formula:C14H11N2O3I
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(1S,2S,6R,7R)-4-[(Z)-(5-iodofuran-2-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is a drug-like molecule.
| MolName | (1S,2S,6R,7R)-4-[(Z)-(5-iodofuran-2-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione |
| MolecularFormula | C14H11N2O3I |
| Smiles | O=C([C@H]([C@H]1C=C[C@@H]2C1)[C@H]2C1=O)N1/N=C\c(o1)ccc1I |
| InChI | InChI=1S/C14H11IN2O3/c15-10-4-3-9(20-10)6-16-17-13(18)11-7-1-2-8(5-7)12(11)14(17)19/h1-4,6-8,11-12H,5H2/t7-,8-,11-,12+/m1/s1 |
| InChIK | LAOLRPKCZOHAKD-VNOQCFOKSA-N |
| TotalMolweight | 382.152 |
| Molweight | 382.152 |
| MonoisotopicMass | 381.981441 |
| CLogP | 1.4617 |
| CLogS | -3.729 |
| H Acceptors | 5 |
| TotalSurfaceArea | 209.55 |
| Relative PSA | 0.26366 |
| PolarSurfaceArea | 62.88 |
| Druglikeness | 7.4501 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.55 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 5 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (1S,2S,6R,7R)-4-[(Z)-(5-iodofuran-2-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione | 2 - (1S,2S,6R,7R)-4-[(Z)-(5-iodofuran-2-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
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