(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
Formula:C22H19N2O6Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione |
| MolecularFormula | C22H19N2O6Cl |
| Smiles | [O-][N+](c1ccc([C@@H](C(C2=O)=C(c(cc3)ccc3Cl)O)N(C[C@@H]3OCCC3)C2=O)cc1)=O |
| InChI | InChI=1S/C22H19ClN2O6/c23-15-7-3-14(4-8-15)20(26)18-19(13-5-9-16(10-6-13)25(29)30)24(22(28)21(18)27)12-17-2-1-11-31-17/h3-10,17,19,26H,1-2,11-12H2/t17-,19+/m1/s1 |
| InChIK | WRHRYLDKCZSFHV-MJGOQNOKSA-N |
| TotalMolweight | 442.854 |
| Molweight | 442.854 |
| MonoisotopicMass | 442.093165 |
| CLogP | 1.9233 |
| CLogS | -4.029 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 310.22 |
| Relative PSA | 0.26804 |
| PolarSurfaceArea | 112.66 |
| Druglikeness | -5.8749 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.45161 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 2 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione | 2 - (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
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