[4-bromo-2-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl] morpholine-4-carboxylate
Formula:C18H16NO4BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-bromo-2-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl] morpholine-4-carboxylate is a drug-like molecule.
| MolName | [4-bromo-2-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl] morpholine-4-carboxylate |
| MolecularFormula | C18H16NO4BrS |
| Smiles | O=C(/C=C/c1cccs1)c(cc(cc1)Br)c1OC(N1CCOCC1)=O |
| InChI | InChI=1S/C18H16BrNO4S/c19-13-3-6-17(24-18(22)20-7-9-23-10-8-20)15(12-13)16(21)5-4-14-2-1-11-25-14/h1-6,11-12H,7-10H2 |
| InChIK | AFXMPUQPBNHIHU-UHFFFAOYSA-N |
| TotalMolweight | 422.298 |
| Molweight | 422.298 |
| MonoisotopicMass | 420.99834 |
| CLogP | 3.8468 |
| CLogS | -4.868 |
| H Acceptors | 5 |
| TotalSurfaceArea | 281.43 |
| Relative PSA | 0.24869 |
| PolarSurfaceArea | 84.08 |
| Druglikeness | -1.9969 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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