(4E)-4-[hydroxy(phenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
Formula:C20H18N2O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[hydroxy(phenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[hydroxy(phenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C20H18N2O6 |
| Smiles | [O-][N+](c1ccc(C(/C(/C2=O)=C(/c3ccccc3)\O)N(CCCO)C2=O)cc1)=O |
| InChI | InChI=1S/C20H18N2O6/c23-12-4-11-21-17(13-7-9-15(10-8-13)22(27)28)16(19(25)20(21)26)18(24)14-5-2-1-3-6-14/h1-3,5-10,17,23-24H,4,11-12H2/t17-/m1/s1 |
| InChIK | TYECUXAUQVIGTE-QGZVFWFLSA-N |
| TotalMolweight | 382.371 |
| Molweight | 382.371 |
| MonoisotopicMass | 382.116488 |
| CLogP | 0.9515 |
| CLogS | -2.671 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 278.39 |
| Relative PSA | 0.30982 |
| PolarSurfaceArea | 123.66 |
| Druglikeness | -6.2289 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.46429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[hydroxy(phenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[hydroxy(phenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
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