(4E)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
Formula:C22H20N2O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C22H20N2O6 |
| Smiles | [O-][N+](c1cc(C(/C(/C2=O)=C(/c3ccccc3)\O)N(CC3OCCC3)C2=O)ccc1)=O |
| InChI | InChI=1S/C22H20N2O6/c25-20(14-6-2-1-3-7-14)18-19(15-8-4-9-16(12-15)24(28)29)23(22(27)21(18)26)13-17-10-5-11-30-17/h1-4,6-9,12,17,19,25H,5,10-11,13H2 |
| InChIK | PPARZWJJTZCXKU-UHFFFAOYSA-N |
| TotalMolweight | 408.409 |
| Molweight | 408.409 |
| MonoisotopicMass | 408.132138 |
| CLogP | 1.3173 |
| CLogS | -3.293 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 294.8 |
| Relative PSA | 0.28206 |
| PolarSurfaceArea | 112.66 |
| Druglikeness | -5.9361 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.4 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 2 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
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1 - (4E)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
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