2-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,5-trinitrobenzene
Formula:C14H8N3O6Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,5-trinitrobenzene is a drug-like molecule.
| MolName | 2-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,5-trinitrobenzene |
| MolecularFormula | C14H8N3O6Cl |
| Smiles | [O-][N+](c1cc([N+]([O-])=O)c(/C=C/c2cccc(Cl)c2)c([N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C14H8ClN3O6/c15-10-3-1-2-9(6-10)4-5-12-13(17(21)22)7-11(16(19)20)8-14(12)18(23)24/h1-8H |
| InChIK | XVKIFMLWIRTEFU-UHFFFAOYSA-N |
| TotalMolweight | 349.686 |
| Molweight | 349.686 |
| MonoisotopicMass | 349.010164 |
| CLogP | 1.7078 |
| CLogS | -5.868 |
| H Acceptors | 9 |
| TotalSurfaceArea | 245.95 |
| Relative PSA | 0.37105 |
| PolarSurfaceArea | 137.46 |
| Druglikeness | -6.7742 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| AcidicOxygens | 3 |
| StereoCon |
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1 - 2-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,5-trinitrobenzene | 2 - 2-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,5-trinitrobenzene
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