(E)-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobut-2-enoate
Formula:C11H6NO3ClF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobut-2-enoate is a drug-like molecule.
| MolName | (E)-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobut-2-enoate |
| MolecularFormula | C11H6NO3ClF3 |
| Smiles | [O-]C(/C=C/C(Nc(cc1)cc(C(F)(F)F)c1Cl)=O)=O |
| InChI | InChI=1S/C11H7ClF3NO3/c12-8-2-1-6(5-7(8)11(13,14)15)16-9(17)3-4-10(18)19/h1-5H,(H,16,17)(H,18,19)/p-1 |
| InChIK | XBKBYAZSYJLJKK-UHFFFAOYSA-M |
| TotalMolweight | 292.62 |
| Molweight | 292.62 |
| MonoisotopicMass | 291.99883 |
| CLogP | 0.1219 |
| CLogS | -3.259 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 199.13 |
| Relative PSA | 0.26023 |
| PolarSurfaceArea | 69.23 |
| Druglikeness | -7.2485 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| 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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