4-[(Z)-3-chloro-3-phenylprop-2-enylidene]morpholin-4-ium
Formula:C13H15NOCl
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-3-chloro-3-phenylprop-2-enylidene]morpholin-4-ium is a drug-like molecule.
| MolName | 4-[(Z)-3-chloro-3-phenylprop-2-enylidene]morpholin-4-ium |
| MolecularFormula | C13H15NOCl |
| Smiles | Cl/C(/c1ccccc1)=C\C=[N+]1CCOCC1 |
| InChI | InChI=1S/C13H15ClNO/c14-13(12-4-2-1-3-5-12)6-7-15-8-10-16-11-9-15/h1-7H,8-11H2/q+1 |
| InChIK | MLTSATORCJGVDF-UHFFFAOYSA-N |
| TotalMolweight | 236.721 |
| Molweight | 236.721 |
| MonoisotopicMass | 236.084216 |
| CLogP | 1.3927 |
| CLogS | -0.904 |
| H Acceptors | 2 |
| TotalSurfaceArea | 179.73 |
| Relative PSA | 0.026707 |
| PolarSurfaceArea | 12.24 |
| Druglikeness | -3.0125 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | allyl/benzyl chloride; tert. immonium |
| Shape Index | 0.6875 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| StereoCon |
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