(E)-4-(2-bromoethoxy)-4-oxobut-2-enoic acid
Formula:C6H7O4Br
Mutagenic:low
Tumorigenic:high
Reproductive Effective:high
(E)-4-(2-bromoethoxy)-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-(2-bromoethoxy)-4-oxobut-2-enoic acid |
| MolecularFormula | C6H7O4Br |
| Smiles | OC(/C=C/C(OCCBr)=O)=O |
| InChI | InChI=1S/C6H7BrO4/c7-3-4-11-6(10)2-1-5(8)9/h1-2H,3-4H2,(H,8,9) |
| InChIK | ZPENTQAREZKMMV-UHFFFAOYSA-N |
| TotalMolweight | 223.022 |
| Molweight | 223.022 |
| MonoisotopicMass | 221.952771 |
| CLogP | 0.2757 |
| CLogS | -1.217 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 138 |
| Relative PSA | 0.35638 |
| PolarSurfaceArea | 63.6 |
| Druglikeness | -9.0248 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | prim. alkyl-bromide/iodide |
| Shape Index | 0.81818 |
| Fragments | 1 |
| Non HAtoms | 11 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Sp3Atoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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