[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate
Formula:C17H24NO3
Mutagenic:high
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-(furan-2-yl)prop-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-(furan-2-yl)prop-2-enoate |
| MolecularFormula | C17H24NO3 |
| Smiles | O=C(/C=C/c1ccco1)OC[C@@H]1[C@@H](CCCC2)[NH+]2CCC1 |
| InChI | InChI=1S/C17H23NO3/c19-17(9-8-15-6-4-12-20-15)21-13-14-5-3-11-18-10-2-1-7-16(14)18/h4,6,8-9,12,14,16H,1-3,5,7,10-11,13H2/p+1/t14-,16-/m1/s1 |
| InChIK | NXLHVPKRTYHUOA-GDBMZVCRSA-O |
| TotalMolweight | 290.382 |
| Molweight | 290.382 |
| MonoisotopicMass | 290.175619 |
| CLogP | 0.5483 |
| CLogS | -3.082 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 249.62 |
| Relative PSA | 0.21929 |
| PolarSurfaceArea | 43.88 |
| Druglikeness | -4.9516 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 3 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 12 |
| 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-(furan-2-yl)prop-2-enoate | 2 - [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate
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