1-[(E)-2-chloroethenyl]-3-nitrobenzene
Formula:C8H6NO2Cl
Mutagenic:low
Tumorigenic:low
Reproductive Effective:high
1-[(E)-2-chloroethenyl]-3-nitrobenzene is a drug-like molecule.
| MolName | 1-[(E)-2-chloroethenyl]-3-nitrobenzene |
| MolecularFormula | C8H6NO2Cl |
| Smiles | [O-][N+](c1cccc(/C=C/Cl)c1)=O |
| InChI | InChI=1S/C8H6ClNO2/c9-5-4-7-2-1-3-8(6-7)10(11)12/h1-6H |
| InChIK | MWCLKZIIVNPVCX-UHFFFAOYSA-N |
| TotalMolweight | 183.594 |
| Molweight | 183.594 |
| MonoisotopicMass | 183.008706 |
| CLogP | 1.5642 |
| CLogS | -3.289 |
| H Acceptors | 3 |
| TotalSurfaceArea | 138.85 |
| Relative PSA | 0.21909 |
| PolarSurfaceArea | 45.82 |
| Druglikeness | -6.9013 |
| Mutagenic | low |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 12 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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