[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl] (E)-3-phenylprop-2-enoate
Formula:C16H20NO2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl] (E)-3-phenylprop-2-enoate is a drug-like molecule.
| MolName | [(3S)-1-azoniabicyclo[2.2.2]octan-3-yl] (E)-3-phenylprop-2-enoate |
| MolecularFormula | C16H20NO2 |
| Smiles | O=C(/C=C/c1ccccc1)O[C@H]1C(CC2)CC[NH+]2C1 |
| InChI | InChI=1S/C16H19NO2/c18-16(7-6-13-4-2-1-3-5-13)19-15-12-17-10-8-14(15)9-11-17/h1-7,14-15H,8-12H2/p+1/t15-/m1/s1 |
| InChIK | MZZMVEVGUPIFKI-OAHLLOKOSA-O |
| TotalMolweight | 258.34 |
| Molweight | 258.34 |
| MonoisotopicMass | 258.149404 |
| CLogP | 0.4255 |
| CLogS | -2.59 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 218.65 |
| Relative PSA | 0.18582 |
| PolarSurfaceArea | 30.74 |
| Druglikeness | -2.4792 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.63158 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
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1 - [(3S)-1-azoniabicyclo[2.2.2]octan-3-yl] (E)-3-phenylprop-2-enoate | 2 - [(3S)-1-azoniabicyclo[2.2.2]octan-3-yl] (E)-3-phenylprop-2-enoate
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