1,5-dinitro-2,4-bis[(E)-2-(3-nitrophenyl)ethenyl]benzene
Formula:C22H14N4O8
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1,5-dinitro-2,4-bis[(E)-2-(3-nitrophenyl)ethenyl]benzene is not a drug-like molecule.
| MolName | 1,5-dinitro-2,4-bis[(E)-2-(3-nitrophenyl)ethenyl]benzene |
| MolecularFormula | C22H14N4O8 |
| Smiles | [O-][N+](c1cccc(/C=C/c(c([N+]([O-])=O)c2)cc(/C=C/c3cc([N+]([O-])=O)ccc3)c2[N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C22H14N4O8/c27-23(28)19-5-1-3-15(11-19)7-9-17-13-18(22(26(33)34)14-21(17)25(31)32)10-8-16-4-2-6-20(12-16)24(29)30/h1-14H |
| InChIK | URGMBQVUUXIRBK-UHFFFAOYSA-N |
| TotalMolweight | 462.373 |
| Molweight | 462.373 |
| MonoisotopicMass | 462.081166 |
| CLogP | 2.3872 |
| CLogS | -7.728 |
| H Acceptors | 12 |
| TotalSurfaceArea | 340.46 |
| Relative PSA | 0.3574 |
| PolarSurfaceArea | 183.28 |
| Druglikeness | -6.9544 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 16 |
| AcidicOxygens | 4 |
| StereoCon |
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1 - 1,5-dinitro-2,4-bis[(E)-2-(3-nitrophenyl)ethenyl]benzene | 2 - 1,5-dinitro-2,4-bis[(E)-2-(3-nitrophenyl)ethenyl]benzene
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