(1S,2S,6R,7R)-4-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Formula:C20H14N3O5Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(1S,2S,6R,7R)-4-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is a drug-like molecule.
| MolName | (1S,2S,6R,7R)-4-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione |
| MolecularFormula | C20H14N3O5Cl |
| Smiles | [O-][N+](c(cc(cc1)-c2ccc(/C=N\N(C([C@H]3[C@@H]4[C@@H]5C=C[C@H]3C5)=O)C4=O)o2)c1Cl)=O |
| InChI | InChI=1S/C20H14ClN3O5/c21-14-5-3-10(8-15(14)24(27)28)16-6-4-13(29-16)9-22-23-19(25)17-11-1-2-12(7-11)18(17)20(23)26/h1-6,8-9,11-12,17-18H,7H2/t11-,12-,17-,18+/m1/s1 |
| InChIK | WCQRXQAHHOUKPY-RHMWETHNSA-N |
| TotalMolweight | 411.8 |
| Molweight | 411.8 |
| MonoisotopicMass | 411.062199 |
| CLogP | 2.3618 |
| CLogS | -5.924 |
| H Acceptors | 8 |
| TotalSurfaceArea | 282.12 |
| Relative PSA | 0.30367 |
| PolarSurfaceArea | 108.7 |
| Druglikeness | 2.0636 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 6 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 6 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (1S,2S,6R,7R)-4-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione | 2 - (1S,2S,6R,7R)-4-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
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