(E)-4-[2-bromo-4-(trifluoromethoxy)anilino]-4-oxobut-2-enoic acid
Formula:C11H7NO4BrF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-[2-bromo-4-(trifluoromethoxy)anilino]-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-[2-bromo-4-(trifluoromethoxy)anilino]-4-oxobut-2-enoic acid |
| MolecularFormula | C11H7NO4BrF3 |
| Smiles | OC(/C=C/C(Nc(ccc(OC(F)(F)F)c1)c1Br)=O)=O |
| InChI | InChI=1S/C11H7BrF3NO4/c12-7-5-6(20-11(13,14)15)1-2-8(7)16-9(17)3-4-10(18)19/h1-5H,(H,16,17)(H,18,19) |
| InChIK | VUCSNNWLBWXPPJ-UHFFFAOYSA-N |
| TotalMolweight | 354.078 |
| Molweight | 354.078 |
| MonoisotopicMass | 352.951054 |
| CLogP | 2.5678 |
| CLogS | -3.602 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 211.16 |
| Relative PSA | 0.28718 |
| PolarSurfaceArea | 75.63 |
| Druglikeness | -8.6691 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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