[(E)-4-(2-bromoacetyl)oxybut-2-enyl] 2-bromoacetate
Formula:C8H10O4Br2
Mutagenic:low
Tumorigenic:high
Reproductive Effective:high
[(E)-4-(2-bromoacetyl)oxybut-2-enyl] 2-bromoacetate is a drug-like molecule.
| MolName | [(E)-4-(2-bromoacetyl)oxybut-2-enyl] 2-bromoacetate |
| MolecularFormula | C8H10O4Br2 |
| Smiles | O=C(CBr)OC/C=C/COC(CBr)=O |
| InChI | InChI=1S/C8H10Br2O4/c9-5-7(11)13-3-1-2-4-14-8(12)6-10/h1-2H,3-6H2 |
| InChIK | SIHKVAXULDBIIY-UHFFFAOYSA-N |
| TotalMolweight | 329.971 |
| Molweight | 329.971 |
| MonoisotopicMass | 327.894582 |
| CLogP | 1.4702 |
| CLogS | -2.188 |
| H Acceptors | 4 |
| TotalSurfaceArea | 187.8 |
| Relative PSA | 0.24537 |
| PolarSurfaceArea | 52.6 |
| Druglikeness | -10.26 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | prim. alkyl-bromide/iodide |
| Shape Index | 0.85714 |
| Fragments | 1 |
| Non HAtoms | 14 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 8 |
| Sp3Atoms | 6 |
| Symmetricatoms | 7 |
| StereoCon |
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1 - [(E)-4-(2-bromoacetyl)oxybut-2-enyl] 2-bromoacetate | 2 - [(E)-4-(2-bromoacetyl)oxybut-2-enyl] 2-bromoacetate
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