2-[(E)-1-chloro-2-(2-nitrophenyl)ethenyl]pyridine
Formula:C13H9N2O2Cl
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-[(E)-1-chloro-2-(2-nitrophenyl)ethenyl]pyridine is a drug-like molecule.
| MolName | 2-[(E)-1-chloro-2-(2-nitrophenyl)ethenyl]pyridine |
| MolecularFormula | C13H9N2O2Cl |
| Smiles | [O-][N+](c1c(/C=C(\c2ncccc2)/Cl)cccc1)=O |
| InChI | InChI=1S/C13H9ClN2O2/c14-11(12-6-3-4-8-15-12)9-10-5-1-2-7-13(10)16(17)18/h1-9H |
| InChIK | OCJISCREOHRMEA-UHFFFAOYSA-N |
| TotalMolweight | 260.679 |
| Molweight | 260.679 |
| MonoisotopicMass | 260.035255 |
| CLogP | 2.2768 |
| CLogS | -2.59 |
| H Acceptors | 4 |
| TotalSurfaceArea | 195.58 |
| Relative PSA | 0.21163 |
| PolarSurfaceArea | 58.71 |
| Druglikeness | -5.9001 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | allyl/benzyl chloride; aromatic nitro |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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