(4E)-1-(5-bromopyridin-2-yl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
Formula:C22H14N3O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-1-(5-bromopyridin-2-yl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-(5-bromopyridin-2-yl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione |
| MolecularFormula | C22H14N3O5Br |
| Smiles | [O-][N+](c(cc1)ccc1/C(/O)=C(/C(c1ccccc1)N(C1=O)c(cc2)ncc2Br)\C1=O)=O |
| InChI | InChI=1S/C22H14BrN3O5/c23-15-8-11-17(24-12-15)25-19(13-4-2-1-3-5-13)18(21(28)22(25)29)20(27)14-6-9-16(10-7-14)26(30)31/h1-12,19,27H/t19-/m1/s1 |
| InChIK | ZKCTXQNKRTYVSQ-LJQANCHMSA-N |
| TotalMolweight | 480.273 |
| Molweight | 480.273 |
| MonoisotopicMass | 479.011683 |
| CLogP | 2.5884 |
| CLogS | -5.017 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 307.91 |
| Relative PSA | 0.2732 |
| PolarSurfaceArea | 116.32 |
| Druglikeness | -7.4784 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4E)-1-(5-bromopyridin-2-yl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione | 2 - (4E)-1-(5-bromopyridin-2-yl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
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