(E)-2-chloro-3-morpholin-4-yl-3-phenylprop-2-enenitrile
Formula:C13H13N2OCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-chloro-3-morpholin-4-yl-3-phenylprop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-chloro-3-morpholin-4-yl-3-phenylprop-2-enenitrile |
| MolecularFormula | C13H13N2OCl |
| Smiles | N#C/C(/Cl)=C(/c1ccccc1)\N1CCOCC1 |
| InChI | InChI=1S/C13H13ClN2O/c14-12(10-15)13(11-4-2-1-3-5-11)16-6-8-17-9-7-16/h1-5H,6-9H2 |
| InChIK | BOCKPSHXJSJXQI-UHFFFAOYSA-N |
| TotalMolweight | 248.712 |
| Molweight | 248.712 |
| MonoisotopicMass | 248.07164 |
| CLogP | 1.9415 |
| CLogS | -2.593 |
| H Acceptors | 3 |
| TotalSurfaceArea | 195.15 |
| Relative PSA | 0.13892 |
| PolarSurfaceArea | 36.26 |
| Druglikeness | -2.7149 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| BasicNitrogens | 1 |
| StereoCon |
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