(3E,7E)-3,7-bis[(4-nitrophenyl)methylidene]bicyclo[3.3.1]nonane-2,6-dione
Formula:C23H18N2O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3E,7E)-3,7-bis[(4-nitrophenyl)methylidene]bicyclo[3.3.1]nonane-2,6-dione is a drug-like molecule.
| MolName | (3E,7E)-3,7-bis[(4-nitrophenyl)methylidene]bicyclo[3.3.1]nonane-2,6-dione |
| MolecularFormula | C23H18N2O6 |
| Smiles | [O-][N+](c1ccc(/C=C(\CC(CC2C/C3=C\c(cc4)ccc4[N+]([O-])=O)C3=O)/C2=O)cc1)=O |
| InChI | InChI=1S/C23H18N2O6/c26-22-16(9-14-1-5-20(6-2-14)24(28)29)11-18-13-19(22)12-17(23(18)27)10-15-3-7-21(8-4-15)25(30)31/h1-10,18-19H,11-13H2 |
| InChIK | ANFAMAIDLPGAQY-UHFFFAOYSA-N |
| TotalMolweight | 418.404 |
| Molweight | 418.404 |
| MonoisotopicMass | 418.116488 |
| CLogP | 2.8738 |
| CLogS | -5.838 |
| H Acceptors | 8 |
| TotalSurfaceArea | 304.56 |
| Relative PSA | 0.2854 |
| PolarSurfaceArea | 125.78 |
| Druglikeness | -4.3132 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 17 |
| AcidicOxygens | 2 |
| StereoCon | unknown chirality |
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1 - (3E,7E)-3,7-bis[(4-nitrophenyl)methylidene]bicyclo[3.3.1]nonane-2,6-dione | 2 - (3E,7E)-3,7-bis[(4-nitrophenyl)methylidene]bicyclo[3.3.1]nonane-2,6-dione
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