(E)-4-(4-bromo-2,5-difluoroanilino)-4-oxobut-2-enoic acid
Formula:C10H6NO3BrF2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-(4-bromo-2,5-difluoroanilino)-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-(4-bromo-2,5-difluoroanilino)-4-oxobut-2-enoic acid |
| MolecularFormula | C10H6NO3BrF2 |
| Smiles | OC(/C=C/C(Nc(c(F)c1)cc(F)c1Br)=O)=O |
| InChI | InChI=1S/C10H6BrF2NO3/c11-5-3-7(13)8(4-6(5)12)14-9(15)1-2-10(16)17/h1-4H,(H,14,15)(H,16,17) |
| InChIK | UZJKKKHYOQBRLB-UHFFFAOYSA-N |
| TotalMolweight | 306.062 |
| Molweight | 306.062 |
| MonoisotopicMass | 304.949911 |
| CLogP | 1.6704 |
| CLogS | -3.207 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 184.4 |
| Relative PSA | 0.27462 |
| PolarSurfaceArea | 66.4 |
| Druglikeness | -1.9922 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | polyhalo aromatic ring |
| Shape Index | 0.64706 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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