(4E)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione
Formula:C20H17NO4BrCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione |
| MolecularFormula | C20H17NO4BrCl |
| Smiles | OCCCN(C(/C(/C1=O)=C(/c(cc2)ccc2Cl)\O)c(cc2)ccc2Br)C1=O |
| InChI | InChI=1S/C20H17BrClNO4/c21-14-6-2-12(3-7-14)17-16(18(25)13-4-8-15(22)9-5-13)19(26)20(27)23(17)10-1-11-24/h2-9,17,24-25H,1,10-11H2/t17-/m1/s1 |
| InChIK | ZTSIHIKZMOJRTH-QGZVFWFLSA-N |
| TotalMolweight | 450.715 |
| Molweight | 450.715 |
| MonoisotopicMass | 449.002947 |
| CLogP | 3.2043 |
| CLogS | -3.781 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 288.77 |
| Relative PSA | 0.19334 |
| PolarSurfaceArea | 77.84 |
| Druglikeness | -2.9086 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (4E)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione | 2 - (4E)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione
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