(4E)-1-(2-bromoethyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
Formula:C19H16NO3Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(4E)-1-(2-bromoethyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-(2-bromoethyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione |
| MolecularFormula | C19H16NO3Br |
| Smiles | O/C(/c1ccccc1)=C(\C(c1ccccc1)N(CCBr)C1=O)/C1=O |
| InChI | InChI=1S/C19H16BrNO3/c20-11-12-21-16(13-7-3-1-4-8-13)15(18(23)19(21)24)17(22)14-9-5-2-6-10-14/h1-10,16,22H,11-12H2/t16-/m1/s1 |
| InChIK | FZVPTKKNSQMNSM-MRXNPFEDSA-N |
| TotalMolweight | 386.244 |
| Molweight | 386.244 |
| MonoisotopicMass | 385.031355 |
| CLogP | 2.7057 |
| CLogS | -2.991 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 253.24 |
| Relative PSA | 0.16873 |
| PolarSurfaceArea | 57.61 |
| Druglikeness | -5.075 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | prim. alkyl-bromide/iodide |
| Shape Index | 0.45833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon | racemate |
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