[(E)-3-phenyl-1-(4-phenylpyridin-1-ium-1-yl)prop-2-enyl] benzoate
Formula:C27H22NO2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(E)-3-phenyl-1-(4-phenylpyridin-1-ium-1-yl)prop-2-enyl] benzoate is a drug-like molecule.
| MolName | [(E)-3-phenyl-1-(4-phenylpyridin-1-ium-1-yl)prop-2-enyl] benzoate |
| MolecularFormula | C27H22NO2 |
| Smiles | O=C(c1ccccc1)OC(/C=C/c1ccccc1)[n+](cc1)ccc1-c1ccccc1 |
| InChI | InChI=1S/C27H22NO2/c29-27(25-14-8-3-9-15-25)30-26(17-16-22-10-4-1-5-11-22)28-20-18-24(19-21-28)23-12-6-2-7-13-23/h1-21,26H/q+1/t26-/m0/s1 |
| InChIK | ABUDXBQPVLGDNQ-SANMLTNESA-N |
| TotalMolweight | 392.477 |
| Molweight | 392.477 |
| MonoisotopicMass | 392.165054 |
| CLogP | 1.9635 |
| CLogS | -6.496 |
| H Acceptors | 3 |
| TotalSurfaceArea | 316.59 |
| Relative PSA | 0.081493 |
| PolarSurfaceArea | 30.18 |
| Druglikeness | -1.5023 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 2 |
| Symmetricatoms | 8 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - [(E)-3-phenyl-1-(4-phenylpyridin-1-ium-1-yl)prop-2-enyl] benzoate | 2 - [(E)-3-phenyl-1-(4-phenylpyridin-1-ium-1-yl)prop-2-enyl] benzoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off