(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-phenylpyrrolidine-2,3-dione
Formula:C19H16NO4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-phenylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-phenylpyrrolidine-2,3-dione |
| MolecularFormula | C19H16NO4Br |
| Smiles | OCCN(C(/C(/C1=O)=C(/c(cc2)ccc2Br)\O)c2ccccc2)C1=O |
| InChI | InChI=1S/C19H16BrNO4/c20-14-8-6-13(7-9-14)17(23)15-16(12-4-2-1-3-5-12)21(10-11-22)19(25)18(15)24/h1-9,16,22-23H,10-11H2/t16-/m1/s1 |
| InChIK | LMVFNYDQYGHDSL-MRXNPFEDSA-N |
| TotalMolweight | 402.243 |
| Molweight | 402.243 |
| MonoisotopicMass | 401.02627 |
| CLogP | 2.1439 |
| CLogS | -2.775 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 259.59 |
| Relative PSA | 0.21507 |
| PolarSurfaceArea | 77.84 |
| Druglikeness | -1.1048 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.48 |
| 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 | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-phenylpyrrolidine-2,3-dione | 2 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-phenylpyrrolidine-2,3-dione
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