(4E,5S)-5-(3-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
Formula:C23H22N2O4Br2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5S)-5-(3-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E,5S)-5-(3-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C23H22N2O4Br2 |
| Smiles | O/C(/c(cc1)ccc1Br)=C(\[C@H](c1cccc(Br)c1)N(CCN1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C23H22Br2N2O4/c24-17-6-4-15(5-7-17)21(28)19-20(16-2-1-3-18(25)14-16)27(23(30)22(19)29)9-8-26-10-12-31-13-11-26/h1-7,14,20,28H,8-13H2/t20-/m0/s1 |
| InChIK | NIDIHGJKFTYSCS-FQEVSTJZSA-N |
| TotalMolweight | 550.246 |
| Molweight | 550.246 |
| MonoisotopicMass | 547.99463 |
| CLogP | 3.0583 |
| CLogS | -3.306 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 333.71 |
| Relative PSA | 0.16865 |
| PolarSurfaceArea | 70.08 |
| Druglikeness | -1.0186 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (4E,5S)-5-(3-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione | 2 - (4E,5S)-5-(3-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
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