(E)-4-(2-chloro-4-fluorosulfonylanilino)-4-oxobut-2-enoic acid
Formula:C10H7NO5ClFS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-(2-chloro-4-fluorosulfonylanilino)-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-(2-chloro-4-fluorosulfonylanilino)-4-oxobut-2-enoic acid |
| MolecularFormula | C10H7NO5ClFS |
| Smiles | OC(/C=C/C(Nc(ccc(S(F)(=O)=O)c1)c1Cl)=O)=O |
| InChI | InChI=1S/C10H7ClFNO5S/c11-7-5-6(19(12,17)18)1-2-8(7)13-9(14)3-4-10(15)16/h1-5H,(H,13,14)(H,15,16) |
| InChIK | SDDMYSXLKQAMHN-UHFFFAOYSA-N |
| TotalMolweight | 307.685 |
| Molweight | 307.685 |
| MonoisotopicMass | 306.971749 |
| CLogP | 1.4273 |
| CLogS | -0.896 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 203.42 |
| Relative PSA | 0.38944 |
| PolarSurfaceArea | 108.92 |
| Druglikeness | -2.8213 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | acyl-halogenide type |
| Shape Index | 0.63158 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 1 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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