[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxylate
Formula:C17H14N2O4Cl3F3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxylate is a drug-like molecule.
| MolName | [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxylate |
| MolecularFormula | C17H14N2O4Cl3F3 |
| Smiles | O=C(COC(C(CCC1)N1/C=C/C(C(F)(F)F)=O)=O)Nc(c(Cl)c1)cc(Cl)c1Cl |
| InChI | InChI=1S/C17H14Cl3F3N2O4/c18-9-6-11(20)12(7-10(9)19)24-15(27)8-29-16(28)13-2-1-4-25(13)5-3-14(26)17(21,22)23/h3,5-7,13H,1-2,4,8H2,(H,24,27)/t13-/m0/s1 |
| InChIK | SZHYHUWBCSZFEW-ZDUSSCGKSA-N |
| TotalMolweight | 473.661 |
| Molweight | 473.661 |
| MonoisotopicMass | 471.997123 |
| CLogP | 3.2421 |
| CLogS | -5.412 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 314.53 |
| Relative PSA | 0.20389 |
| PolarSurfaceArea | 75.71 |
| Druglikeness | -27.106 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | polyhalo aromatic ring |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxylate | 2 - [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxylate
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