(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-hydroxypropyl)-5-phenylpyrrolidine-2,3-dione
Formula:C20H18NO4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-hydroxypropyl)-5-phenylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-hydroxypropyl)-5-phenylpyrrolidine-2,3-dione |
| MolecularFormula | C20H18NO4Br |
| Smiles | OCCCN(C(/C(/C1=O)=C(\c(cc2)ccc2Br)/O)c2ccccc2)C1=O |
| InChI | InChI=1S/C20H18BrNO4/c21-15-9-7-14(8-10-15)18(24)16-17(13-5-2-1-3-6-13)22(11-4-12-23)20(26)19(16)25/h1-3,5-10,17,23-24H,4,11-12H2/t17-/m1/s1 |
| InChIK | GTPAYQIBOBTOON-QGZVFWFLSA-N |
| TotalMolweight | 416.27 |
| Molweight | 416.27 |
| MonoisotopicMass | 415.04192 |
| CLogP | 2.5983 |
| CLogS | -3.045 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 273.35 |
| Relative PSA | 0.20424 |
| PolarSurfaceArea | 77.84 |
| Druglikeness | -2.9513 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| 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 - (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-hydroxypropyl)-5-phenylpyrrolidine-2,3-dione | 2 - (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-hydroxypropyl)-5-phenylpyrrolidine-2,3-dione
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