(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
Formula:C23H16N3O5Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C23H16N3O5Cl |
| Smiles | [O-][N+](c1c([C@@H](/C(/C2=O)=C(/c(cc3)ccc3Cl)\O)N(Cc3cnccc3)C2=O)cccc1)=O |
| InChI | InChI=1S/C23H16ClN3O5/c24-16-9-7-15(8-10-16)21(28)19-20(17-5-1-2-6-18(17)27(31)32)26(23(30)22(19)29)13-14-4-3-11-25-12-14/h1-12,20,28H,13H2/t20-/m0/s1 |
| InChIK | XUWBPXUYONHXKB-FQEVSTJZSA-N |
| TotalMolweight | 449.849 |
| Molweight | 449.849 |
| MonoisotopicMass | 449.077849 |
| CLogP | 2.0407 |
| CLogS | -3.872 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 318.46 |
| Relative PSA | 0.26415 |
| PolarSurfaceArea | 116.32 |
| Druglikeness | -4.4847 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.4375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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1 - (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione | 2 - (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
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