(4E,5S)-5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
Formula:C23H17N2O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5S)-5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5S)-5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C23H17N2O3Br |
| Smiles | O/C(/c1ccccc1)=C(\[C@H](c1cccc(Br)c1)N(Cc1cnccc1)C1=O)/C1=O |
| InChI | InChI=1S/C23H17BrN2O3/c24-18-10-4-9-17(12-18)20-19(21(27)16-7-2-1-3-8-16)22(28)23(29)26(20)14-15-6-5-11-25-13-15/h1-13,20,27H,14H2/t20-/m0/s1 |
| InChIK | QSDJQMASTPBSHY-FQEVSTJZSA-N |
| TotalMolweight | 449.303 |
| Molweight | 449.303 |
| MonoisotopicMass | 448.042254 |
| CLogP | 3.0815 |
| CLogS | -3.51 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 298 |
| Relative PSA | 0.1802 |
| PolarSurfaceArea | 70.5 |
| Druglikeness | -1.225 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.44828 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | this enantiomer |
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1 - (4E,5S)-5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione | 2 - (4E,5S)-5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
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