(1S,2S,6R,7R,8R,10S)-4-[(Z)-(3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
Formula:C18H15N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(1S,2S,6R,7R,8R,10S)-4-[(Z)-(3-nitrophenyl)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)-(3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione |
| MolecularFormula | C18H15N3O4 |
| Smiles | [O-][N+](c1cc(/C=N\N(C([C@H]2[C@H]([C@@H]3[C@H]4C3)C=C[C@H]4[C@@H]22)=O)C2=O)ccc1)=O |
| InChI | InChI=1S/C18H15N3O4/c22-17-15-11-4-5-12(14-7-13(11)14)16(15)18(23)20(17)19-8-9-2-1-3-10(6-9)21(24)25/h1-6,8,11-16H,7H2/t11-,12+,13-,14-,15+,16-/m1/s1 |
| InChIK | IAYDKOSTOQHWAU-GTDBDLECSA-N |
| TotalMolweight | 337.334 |
| Molweight | 337.334 |
| MonoisotopicMass | 337.106257 |
| CLogP | 1.0623 |
| CLogS | -4.134 |
| H Acceptors | 7 |
| TotalSurfaceArea | 228.75 |
| Relative PSA | 0.31283 |
| PolarSurfaceArea | 95.56 |
| Druglikeness | -0.12366 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| 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 - (1S,2S,6R,7R,8R,10S)-4-[(Z)-(3-nitrophenyl)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)-(3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
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