1-[(E)-2-(3-bromophenyl)ethenyl]-2,4-dinitrobenzene
Formula:C14H9N2O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(E)-2-(3-bromophenyl)ethenyl]-2,4-dinitrobenzene is a drug-like molecule.
| MolName | 1-[(E)-2-(3-bromophenyl)ethenyl]-2,4-dinitrobenzene |
| MolecularFormula | C14H9N2O4Br |
| Smiles | [O-][N+](c1cc([N+]([O-])=O)c(/C=C/c2cccc(Br)c2)cc1)=O |
| InChI | InChI=1S/C14H9BrN2O4/c15-12-3-1-2-10(8-12)4-5-11-6-7-13(16(18)19)9-14(11)17(20)21/h1-9H |
| InChIK | UIOZTMIQIHGMAX-UHFFFAOYSA-N |
| TotalMolweight | 349.139 |
| Molweight | 349.139 |
| MonoisotopicMass | 347.974569 |
| CLogP | 2.7486 |
| CLogS | -5.506 |
| H Acceptors | 6 |
| TotalSurfaceArea | 225.49 |
| Relative PSA | 0.26981 |
| PolarSurfaceArea | 91.64 |
| Druglikeness | -8.7444 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 1-[(E)-2-(3-bromophenyl)ethenyl]-2,4-dinitrobenzene | 2 - 1-[(E)-2-(3-bromophenyl)ethenyl]-2,4-dinitrobenzene
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