1-[(E)-2-(4-nitrophenyl)ethenyl]pyridin-1-ium
Formula:C13H11N2O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(E)-2-(4-nitrophenyl)ethenyl]pyridin-1-ium is a drug-like molecule.
| MolName | 1-[(E)-2-(4-nitrophenyl)ethenyl]pyridin-1-ium |
| MolecularFormula | C13H11N2O2 |
| Smiles | [O-][N+](c1ccc(/C=C/[n+]2ccccc2)cc1)=O |
| InChI | InChI=1S/C13H11N2O2/c16-15(17)13-6-4-12(5-7-13)8-11-14-9-2-1-3-10-14/h1-11H/q+1 |
| InChIK | SIMUDMFLBALTHW-UHFFFAOYSA-N |
| TotalMolweight | 227.242 |
| Molweight | 227.242 |
| MonoisotopicMass | 227.082053 |
| CLogP | -2.6214 |
| CLogS | -2.775 |
| H Acceptors | 4 |
| TotalSurfaceArea | 180.49 |
| Relative PSA | 0.18383 |
| PolarSurfaceArea | 49.7 |
| Druglikeness | -7.0942 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.70588 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 1-[(E)-2-(4-nitrophenyl)ethenyl]pyridin-1-ium | 2 - 1-[(E)-2-(4-nitrophenyl)ethenyl]pyridin-1-ium
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off