(E,2S)-2-morpholin-4-ium-4-yl-4-phenylbut-3-enenitrile
Formula:C14H17N2O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E,2S)-2-morpholin-4-ium-4-yl-4-phenylbut-3-enenitrile is a drug-like molecule.
| MolName | (E,2S)-2-morpholin-4-ium-4-yl-4-phenylbut-3-enenitrile |
| MolecularFormula | C14H17N2O |
| Smiles | N#C[C@H](/C=C/c1ccccc1)[NH+]1CCOCC1 |
| InChI | InChI=1S/C14H16N2O/c15-12-14(16-8-10-17-11-9-16)7-6-13-4-2-1-3-5-13/h1-7,14H,8-11H2/p+1/t14-/m0/s1 |
| InChIK | JMNIJLJLTJRWIM-AWEZNQCLSA-O |
| TotalMolweight | 229.302 |
| Molweight | 229.302 |
| MonoisotopicMass | 229.134088 |
| CLogP | -0.4921 |
| CLogS | -2.24 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 209.85 |
| Relative PSA | 0.19609 |
| PolarSurfaceArea | 37.46 |
| Druglikeness | -7.326 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64706 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
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