[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] (E)-3-(furan-2-yl)prop-2-enoate
Formula:C14H18NO3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] (E)-3-(furan-2-yl)prop-2-enoate is a drug-like molecule.
| MolName | [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] (E)-3-(furan-2-yl)prop-2-enoate |
| MolecularFormula | C14H18NO3 |
| Smiles | O=C(/C=C/c1ccco1)O[C@@H]1C(CC2)CC[NH+]2C1 |
| InChI | InChI=1S/C14H17NO3/c16-14(4-3-12-2-1-9-17-12)18-13-10-15-7-5-11(13)6-8-15/h1-4,9,11,13H,5-8,10H2/p+1/t13-/m0/s1 |
| InChIK | BXLLWYMUFPXEET-ZDUSSCGKSA-O |
| TotalMolweight | 248.301 |
| Molweight | 248.301 |
| MonoisotopicMass | 248.128669 |
| CLogP | -0.3858 |
| CLogS | -2.272 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 208.34 |
| Relative PSA | 0.26274 |
| PolarSurfaceArea | 43.88 |
| Druglikeness | -2.2405 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
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1 - [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] (E)-3-(furan-2-yl)prop-2-enoate | 2 - [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] (E)-3-(furan-2-yl)prop-2-enoate
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