4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-benzylpyridin-1-ium
Formula:C21H18NO2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-benzylpyridin-1-ium is a drug-like molecule.
| MolName | 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-benzylpyridin-1-ium |
| MolecularFormula | C21H18NO2 |
| Smiles | C(c1ccccc1)[n+]1ccc(/C=C/c(cc2)cc3c2OCO3)cc1 |
| InChI | InChI=1S/C21H18NO2/c1-2-4-19(5-3-1)15-22-12-10-17(11-13-22)6-7-18-8-9-20-21(14-18)24-16-23-20/h1-14H,15-16H2/q+1 |
| InChIK | JSSSCYHMVXCTLD-UHFFFAOYSA-N |
| TotalMolweight | 316.379 |
| Molweight | 316.379 |
| MonoisotopicMass | 316.133754 |
| CLogP | 0.411 |
| CLogS | -4.121 |
| H Acceptors | 3 |
| TotalSurfaceArea | 250.6 |
| Relative PSA | 0.090822 |
| PolarSurfaceArea | 22.34 |
| Druglikeness | -2.0055 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-benzylpyridin-1-ium | 2 - 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-benzylpyridin-1-ium
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off