(E)-3-(2,6-dichlorophenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
Formula:C14H12N2O2Cl2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-3-(2,6-dichlorophenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(2,6-dichlorophenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile |
| MolecularFormula | C14H12N2O2Cl2 |
| Smiles | N#C/C(/C(N1CCOCC1)=O)=C\c(c(Cl)ccc1)c1Cl |
| InChI | InChI=1S/C14H12Cl2N2O2/c15-12-2-1-3-13(16)11(12)8-10(9-17)14(19)18-4-6-20-7-5-18/h1-3,8H,4-7H2 |
| InChIK | KEYKVMSHBBYQJA-UHFFFAOYSA-N |
| TotalMolweight | 311.167 |
| Molweight | 311.167 |
| MonoisotopicMass | 310.027582 |
| CLogP | 2.7271 |
| CLogS | -3.44 |
| H Acceptors | 4 |
| TotalSurfaceArea | 230.11 |
| Relative PSA | 0.17448 |
| PolarSurfaceArea | 53.33 |
| Druglikeness | -0.49041 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.55 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Symmetricatoms | 5 |
| Amides | 1 |
| StereoCon |
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