(E)-4,4,4-trichlorobut-2-enoic acid
Formula:C4H3O2Cl3
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(E)-4,4,4-trichlorobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4,4,4-trichlorobut-2-enoic acid |
| MolecularFormula | C4H3O2Cl3 |
| Smiles | OC(/C=C/C(Cl)(Cl)Cl)=O |
| InChI | InChI=1S/C4H3Cl3O2/c5-4(6,7)2-1-3(8)9/h1-2H,(H,8,9) |
| InChIK | NXERUYGRZMHUMK-UHFFFAOYSA-N |
| TotalMolweight | 189.425 |
| Molweight | 189.425 |
| MonoisotopicMass | 187.919861 |
| CLogP | 1.802 |
| CLogS | -1.972 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 120.77 |
| Relative PSA | 0.21644 |
| PolarSurfaceArea | 37.3 |
| Druglikeness | 0.038885 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | allyl/benzyl chloride |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 9 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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