(4E)-1-(2-bromoethyl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
Formula:C19H15NO3BrF
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(4E)-1-(2-bromoethyl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-(2-bromoethyl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione |
| MolecularFormula | C19H15NO3BrF |
| Smiles | O/C(/c1ccccc1)=C(\C(c(cccc1)c1F)N(CCBr)C1=O)/C1=O |
| InChI | InChI=1S/C19H15BrFNO3/c20-10-11-22-16(13-8-4-5-9-14(13)21)15(18(24)19(22)25)17(23)12-6-2-1-3-7-12/h1-9,16,23H,10-11H2/t16-/m1/s1 |
| InChIK | KMJPJCYVJSRUJI-MRXNPFEDSA-N |
| TotalMolweight | 404.234 |
| Molweight | 404.234 |
| MonoisotopicMass | 403.021933 |
| CLogP | 2.8065 |
| CLogS | -3.305 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 259.59 |
| Relative PSA | 0.16461 |
| PolarSurfaceArea | 57.61 |
| Druglikeness | -6.415 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | prim. alkyl-bromide/iodide |
| Shape Index | 0.44 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | racemate |
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