(1R,2S,6R,7S)-4-[(Z)-(5-bromofuran-2-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
Formula:C15H13N2O3Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(1R,2S,6R,7S)-4-[(Z)-(5-bromofuran-2-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is a drug-like molecule.
| MolName | (1R,2S,6R,7S)-4-[(Z)-(5-bromofuran-2-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione |
| MolecularFormula | C15H13N2O3Br |
| Smiles | O=C([C@H]1[C@H](CC2)C=C[C@H]2[C@H]1C1=O)N1/N=C\c(o1)ccc1Br |
| InChI | InChI=1S/C15H13BrN2O3/c16-11-6-5-10(21-11)7-17-18-14(19)12-8-1-2-9(4-3-8)13(12)15(18)20/h1-2,5-9,12-13H,3-4H2/t8-,9+,12+,13- |
| InChIK | PUQOAMYQHUAWOD-JDNZLRHBSA-N |
| TotalMolweight | 349.183 |
| Molweight | 349.183 |
| MonoisotopicMass | 348.010954 |
| CLogP | 2.0918 |
| CLogS | -3.817 |
| H Acceptors | 5 |
| TotalSurfaceArea | 215.66 |
| Relative PSA | 0.25619 |
| PolarSurfaceArea | 62.88 |
| Druglikeness | 2.8371 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.52381 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 6 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (1R,2S,6R,7S)-4-[(Z)-(5-bromofuran-2-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione | 2 - (1R,2S,6R,7S)-4-[(Z)-(5-bromofuran-2-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
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