(E)-4-[4-(difluoromethylsulfanyl)anilino]-4-oxobut-2-enoate
Formula:C11H8NO3F2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-[4-(difluoromethylsulfanyl)anilino]-4-oxobut-2-enoate is a drug-like molecule.
| MolName | (E)-4-[4-(difluoromethylsulfanyl)anilino]-4-oxobut-2-enoate |
| MolecularFormula | C11H8NO3F2S |
| Smiles | [O-]C(/C=C/C(Nc(cc1)ccc1SC(F)F)=O)=O |
| InChI | InChI=1S/C11H9F2NO3S/c12-11(13)18-8-3-1-7(2-4-8)14-9(15)5-6-10(16)17/h1-6,11H,(H,14,15)(H,16,17)/p-1 |
| InChIK | UJTWYFFPMVLPAB-UHFFFAOYSA-M |
| TotalMolweight | 272.251 |
| Molweight | 272.251 |
| MonoisotopicMass | 272.019295 |
| CLogP | 0.5625 |
| CLogS | -3.214 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 196.94 |
| Relative PSA | 0.35193 |
| PolarSurfaceArea | 94.53 |
| Druglikeness | -2.7755 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.72222 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-4-[4-(difluoromethylsulfanyl)anilino]-4-oxobut-2-enoate | 2 - (E)-4-[4-(difluoromethylsulfanyl)anilino]-4-oxobut-2-enoate
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