(1S,2S,6R,7R,8R,10S)-4-[(Z)-(4-bromophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
Formula:C18H15N2O2Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(1S,2S,6R,7R,8R,10S)-4-[(Z)-(4-bromophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is a drug-like molecule.
| MolName | (1S,2S,6R,7R,8R,10S)-4-[(Z)-(4-bromophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione |
| MolecularFormula | C18H15N2O2Br |
| Smiles | O=C([C@H]1[C@H]([C@@H]2[C@H]3C2)C=C[C@H]3[C@H]1C1=O)N1/N=C\c(cc1)ccc1Br |
| InChI | InChI=1S/C18H15BrN2O2/c19-10-3-1-9(2-4-10)8-20-21-17(22)15-11-5-6-12(14-7-13(11)14)16(15)18(21)23/h1-6,8,11-16H,7H2/t11-,12+,13-,14-,15+,16-/m1/s1 |
| InChIK | URPZHFWDRVPDSQ-GTDBDLECSA-N |
| TotalMolweight | 371.233 |
| Molweight | 371.233 |
| MonoisotopicMass | 370.031689 |
| CLogP | 2.7091 |
| CLogS | -4.508 |
| H Acceptors | 4 |
| TotalSurfaceArea | 223.71 |
| Relative PSA | 0.1839 |
| PolarSurfaceArea | 49.74 |
| Druglikeness | 3.2048 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 5 |
| Small Rings | 8 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (1S,2S,6R,7R,8R,10S)-4-[(Z)-(4-bromophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione | 2 - (1S,2S,6R,7R,8R,10S)-4-[(Z)-(4-bromophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
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