2-[(E)-2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]quinoline
Formula:C18H12NO2Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]quinoline is not a drug-like molecule.
| MolName | 2-[(E)-2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]quinoline |
| MolecularFormula | C18H12NO2Br |
| Smiles | Brc1c(/C=C/c2nc3ccccc3cc2)cc2OCOc2c1 |
| InChI | InChI=1S/C18H12BrNO2/c19-15-10-18-17(21-11-22-18)9-13(15)6-8-14-7-5-12-3-1-2-4-16(12)20-14/h1-10H,11H2 |
| InChIK | XYGFHCCRILTPJG-UHFFFAOYSA-N |
| TotalMolweight | 354.202 |
| Molweight | 354.202 |
| MonoisotopicMass | 353.00514 |
| CLogP | 5.0732 |
| CLogS | -6.027 |
| H Acceptors | 3 |
| TotalSurfaceArea | 231.77 |
| Relative PSA | 0.13362 |
| PolarSurfaceArea | 31.35 |
| Druglikeness | -3.2381 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 2-[(E)-2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]quinoline | 2 - 2-[(E)-2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]quinoline
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