(1R,2S,6R,7S,8S,10R)-4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
Formula:C18H14N3O4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(1R,2S,6R,7S,8S,10R)-4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is a drug-like molecule.
| MolName | (1R,2S,6R,7S,8S,10R)-4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione |
| MolecularFormula | C18H14N3O4Cl |
| Smiles | [O-][N+](c(cc(/C=N\N(C([C@H]1[C@@H]([C@H]2[C@@H]3C2)C=C[C@@H]3[C@@H]11)=O)C1=O)cc1)c1Cl)=O |
| InChI | InChI=1S/C18H14ClN3O4/c19-13-4-1-8(5-14(13)22(25)26)7-20-21-17(23)15-9-2-3-10(12-6-11(9)12)16(15)18(21)24/h1-5,7,9-12,15-16H,6H2/t9-,10+,11-,12-,15-,16+/m0/s1 |
| InChIK | PYFMQUCYIDMEMK-JLKVPQTDSA-N |
| TotalMolweight | 371.779 |
| Molweight | 371.779 |
| MonoisotopicMass | 371.067284 |
| CLogP | 1.6683 |
| CLogS | -4.87 |
| H Acceptors | 7 |
| TotalSurfaceArea | 244.17 |
| Relative PSA | 0.29307 |
| PolarSurfaceArea | 95.56 |
| Druglikeness | -0.085642 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 8 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (1R,2S,6R,7S,8S,10R)-4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione | 2 - (1R,2S,6R,7S,8S,10R)-4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
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