(E)-4-oxo-4-(2,4,5-trichloroanilino)but-2-enoate
Formula:C10H5NO3Cl3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(E)-4-oxo-4-(2,4,5-trichloroanilino)but-2-enoate is a drug-like molecule.
| MolName | (E)-4-oxo-4-(2,4,5-trichloroanilino)but-2-enoate |
| MolecularFormula | C10H5NO3Cl3 |
| Smiles | [O-]C(/C=C/C(Nc(c(Cl)c1)cc(Cl)c1Cl)=O)=O |
| InChI | InChI=1S/C10H6Cl3NO3/c11-5-3-7(13)8(4-6(5)12)14-9(15)1-2-10(16)17/h1-4H,(H,14,15)(H,16,17)/p-1 |
| InChIK | DSSMWFQGSGULFH-UHFFFAOYSA-M |
| TotalMolweight | 293.513 |
| Molweight | 293.513 |
| MonoisotopicMass | 291.9335 |
| CLogP | 0.4856 |
| CLogS | -3.953 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 200.51 |
| Relative PSA | 0.25844 |
| PolarSurfaceArea | 69.23 |
| Druglikeness | -0.058469 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | polyhalo aromatic ring |
| Shape Index | 0.64706 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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