(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
Formula:C17H11NO3BrF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C17H11NO3BrF |
| Smiles | O/C(/c(cc1)ccc1Br)=C(\C(c(cc1)ccc1F)NC1=O)/C1=O |
| InChI | InChI=1S/C17H11BrFNO3/c18-11-5-1-10(2-6-11)15(21)13-14(20-17(23)16(13)22)9-3-7-12(19)8-4-9/h1-8,14,21H,(H,20,23)/t14-/m1/s1 |
| InChIK | HIPJXOZMSJLKBK-CQSZACIVSA-N |
| TotalMolweight | 376.18 |
| Molweight | 376.18 |
| MonoisotopicMass | 374.990633 |
| CLogP | 2.5122 |
| CLogS | -3.658 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 233.23 |
| Relative PSA | 0.21712 |
| PolarSurfaceArea | 66.4 |
| Druglikeness | -3.3974 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
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