(4E,5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)pyrrolidine-2,3-dione
Formula:C19H15NO4BrCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C19H15NO4BrCl |
| Smiles | OCCN([C@H](/C(/C1=O)=C(/c(cc2)ccc2Cl)\O)c(cc2)ccc2Br)C1=O |
| InChI | InChI=1S/C19H15BrClNO4/c20-13-5-1-11(2-6-13)16-15(18(25)19(26)22(16)9-10-23)17(24)12-3-7-14(21)8-4-12/h1-8,16,23-24H,9-10H2/t16-/m0/s1 |
| InChIK | NHKFNOLACNFJNN-INIZCTEOSA-N |
| TotalMolweight | 436.688 |
| Molweight | 436.688 |
| MonoisotopicMass | 434.987297 |
| CLogP | 2.7499 |
| CLogS | -3.511 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 275.01 |
| Relative PSA | 0.20301 |
| PolarSurfaceArea | 77.84 |
| Druglikeness | -1.0626 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (4E,5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)pyrrolidine-2,3-dione | 2 - (4E,5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)pyrrolidine-2,3-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off