(1R,2R,6S,7S)-4-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
Formula:C15H13N3O5
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(1R,2R,6S,7S)-4-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is a drug-like molecule.
| MolName | (1R,2R,6S,7S)-4-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione |
| MolecularFormula | C15H13N3O5 |
| Smiles | [O-][N+](c1ccc(/C=N\N(C([C@H]2[C@@H](CC3)C=C[C@@H]3[C@@H]22)=O)C2=O)o1)=O |
| InChI | InChI=1S/C15H13N3O5/c19-14-12-8-1-2-9(4-3-8)13(12)15(20)17(14)16-7-10-5-6-11(23-10)18(21)22/h1-2,5-9,12-13H,3-4H2/t8-,9+,12-,13+ |
| InChIK | OEWFLNZAFXFIFF-KGOITJQVSA-N |
| TotalMolweight | 315.284 |
| Molweight | 315.284 |
| MonoisotopicMass | 315.085522 |
| CLogP | 0.699 |
| CLogS | -4.205 |
| H Acceptors | 8 |
| TotalSurfaceArea | 220.7 |
| Relative PSA | 0.38817 |
| PolarSurfaceArea | 108.7 |
| Druglikeness | 2.9482 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 7 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (1R,2R,6S,7S)-4-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione | 2 - (1R,2R,6S,7S)-4-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
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