(E)-4-oxo-4-(2,3,3-trichloroprop-2-enoxy)but-2-enoic acid
Formula:C7H5O4Cl3
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(E)-4-oxo-4-(2,3,3-trichloroprop-2-enoxy)but-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-oxo-4-(2,3,3-trichloroprop-2-enoxy)but-2-enoic acid |
| MolecularFormula | C7H5O4Cl3 |
| Smiles | OC(/C=C/C(OCC(Cl)=C(Cl)Cl)=O)=O |
| InChI | InChI=1S/C7H5Cl3O4/c8-4(7(9)10)3-14-6(13)2-1-5(11)12/h1-2H,3H2,(H,11,12) |
| InChIK | XUFPRPSAVLNRIP-UHFFFAOYSA-N |
| TotalMolweight | 259.472 |
| Molweight | 259.472 |
| MonoisotopicMass | 257.925341 |
| CLogP | 2.0552 |
| CLogS | -2.614 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 174.79 |
| Relative PSA | 0.28137 |
| PolarSurfaceArea | 63.6 |
| Druglikeness | -2.9661 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | 1,1-dihalo-alkene; 1,2-dihalo-alkene |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 14 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Sp3Atoms | 3 |
| Symmetricatoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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