(4E)-5-(3-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
Formula:C22H16N3O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-5-(3-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-5-(3-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C22H16N3O3Br |
| Smiles | O/C(/c1ccncc1)=C(\C(c1cccc(Br)c1)N(Cc1cnccc1)C1=O)/C1=O |
| InChI | InChI=1S/C22H16BrN3O3/c23-17-5-1-4-16(11-17)19-18(20(27)15-6-9-24-10-7-15)21(28)22(29)26(19)13-14-3-2-8-25-12-14/h1-12,19,27H,13H2/t19-/m1/s1 |
| InChIK | XVXJJXWYCRAULU-LJQANCHMSA-N |
| TotalMolweight | 450.291 |
| Molweight | 450.291 |
| MonoisotopicMass | 449.037503 |
| CLogP | 2.0806 |
| CLogS | -2.715 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 296.76 |
| Relative PSA | 0.21792 |
| PolarSurfaceArea | 83.39 |
| Druglikeness | -1.225 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.44828 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| 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 | 2 |
| StereoCon | racemate |
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1 - (4E)-5-(3-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione | 2 - (4E)-5-(3-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
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