(E)-4-oxo-4-[2-(trifluoromethyl)anilino]but-2-enoate
Formula:C11H7NO3F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-oxo-4-[2-(trifluoromethyl)anilino]but-2-enoate is a drug-like molecule.
| MolName | (E)-4-oxo-4-[2-(trifluoromethyl)anilino]but-2-enoate |
| MolecularFormula | C11H7NO3F3 |
| Smiles | [O-]C(/C=C/C(Nc1c(C(F)(F)F)cccc1)=O)=O |
| InChI | InChI=1S/C11H8F3NO3/c12-11(13,14)7-3-1-2-4-8(7)15-9(16)5-6-10(17)18/h1-6H,(H,15,16)(H,17,18)/p-1 |
| InChIK | BUHKBTGELFUBBX-UHFFFAOYSA-M |
| TotalMolweight | 258.175 |
| Molweight | 258.175 |
| MonoisotopicMass | 258.037803 |
| CLogP | -0.4841 |
| CLogS | -2.523 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 183.71 |
| Relative PSA | 0.28208 |
| PolarSurfaceArea | 69.23 |
| Druglikeness | -7.3271 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-4-oxo-4-[2-(trifluoromethyl)anilino]but-2-enoate | 2 - (E)-4-oxo-4-[2-(trifluoromethyl)anilino]but-2-enoate
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