[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (E)-3-phenylprop-2-enoate
Formula:C19H26NO2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (E)-3-phenylprop-2-enoate is a drug-like molecule.
| MolName | [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (E)-3-phenylprop-2-enoate |
| MolecularFormula | C19H26NO2 |
| Smiles | O=C(/C=C/c1ccccc1)OC[C@@H]1[C@@H](CCCC2)[NH+]2CCC1 |
| InChI | InChI=1S/C19H25NO2/c21-19(12-11-16-7-2-1-3-8-16)22-15-17-9-6-14-20-13-5-4-10-18(17)20/h1-3,7-8,11-12,17-18H,4-6,9-10,13-15H2/p+1/t17-,18-/m1/s1 |
| InChIK | ZSWODZQPBXFMTI-QZTJIDSGSA-O |
| TotalMolweight | 300.42 |
| Molweight | 300.42 |
| MonoisotopicMass | 300.196354 |
| CLogP | 1.3596 |
| CLogS | -3.4 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 259.93 |
| Relative PSA | 0.15631 |
| PolarSurfaceArea | 30.74 |
| Druglikeness | -5.2216 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| StereoCenters | 3 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 12 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (E)-3-phenylprop-2-enoate | 2 - [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (E)-3-phenylprop-2-enoate
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