1-[(E)-3-bromoprop-1-enyl]-3-nitrobenzene
Formula:C9H8NO2Br
Mutagenic:low
Tumorigenic:high
Reproductive Effective:high
1-[(E)-3-bromoprop-1-enyl]-3-nitrobenzene is a drug-like molecule.
| MolName | 1-[(E)-3-bromoprop-1-enyl]-3-nitrobenzene |
| MolecularFormula | C9H8NO2Br |
| Smiles | [O-][N+](c1cccc(/C=C/CBr)c1)=O |
| InChI | InChI=1S/C9H8BrNO2/c10-6-2-4-8-3-1-5-9(7-8)11(12)13/h1-5,7H,6H2 |
| InChIK | WVCOXGRCYMPXEK-UHFFFAOYSA-N |
| TotalMolweight | 242.072 |
| Molweight | 242.072 |
| MonoisotopicMass | 240.97384 |
| CLogP | 2.1889 |
| CLogS | -3.527 |
| H Acceptors | 3 |
| TotalSurfaceArea | 155.82 |
| Relative PSA | 0.19523 |
| PolarSurfaceArea | 45.82 |
| Druglikeness | -12.594 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | prim. alkyl-bromide/iodide; aromatic nitro |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 13 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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