(4E,5S)-1-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
Formula:C23H15N2O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5S)-1-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5S)-1-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C23H15N2O5Br |
| Smiles | [O-][N+](c1ccc([C@@H](/C(/C(C2=O)=O)=C(/c3ccccc3)\O)N2c(cc2)ccc2Br)cc1)=O |
| InChI | InChI=1S/C23H15BrN2O5/c24-16-8-12-17(13-9-16)25-20(14-6-10-18(11-7-14)26(30)31)19(22(28)23(25)29)21(27)15-4-2-1-3-5-15/h1-13,20,27H/t20-/m0/s1 |
| InChIK | QSPMKEAZALWWNR-FQEVSTJZSA-N |
| TotalMolweight | 479.285 |
| Molweight | 479.285 |
| MonoisotopicMass | 478.016434 |
| CLogP | 3.2379 |
| CLogS | -5.287 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 309.15 |
| Relative PSA | 0.23662 |
| PolarSurfaceArea | 103.43 |
| Druglikeness | -7.4784 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.41935 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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1 - (4E,5S)-1-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E,5S)-1-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
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