(Z)-4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]but-2-enoic acid
Formula:C11H8NO3F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]but-2-enoic acid is a drug-like molecule.
| MolName | (Z)-4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]but-2-enoic acid |
| MolecularFormula | C11H8NO3F3S |
| Smiles | OC(/C=C\C(Nc(cc1)ccc1SC(F)(F)F)=O)=O |
| InChI | InChI=1S/C11H8F3NO3S/c12-11(13,14)19-8-3-1-7(2-4-8)15-9(16)5-6-10(17)18/h1-6H,(H,15,16)(H,17,18) |
| InChIK | MCCQYWQNFOXHSY-UHFFFAOYSA-N |
| TotalMolweight | 291.249 |
| Molweight | 291.249 |
| MonoisotopicMass | 291.017698 |
| CLogP | 3.2848 |
| CLogS | -3.452 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 200.02 |
| Relative PSA | 0.34062 |
| PolarSurfaceArea | 91.7 |
| Druglikeness | -2.9782 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (Z)-4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]but-2-enoic acid | 2 - (Z)-4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]but-2-enoic acid
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