(4E)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
Formula:C21H19N3O9
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C21H19N3O9 |
| Smiles | [O-][N+](c1ccc(C(/C(/C2=O)=C(/c3cccc([N+]([O-])=O)c3)\O)N(CCOCCO)C2=O)cc1)=O |
| InChI | InChI=1S/C21H19N3O9/c25-9-11-33-10-8-22-18(13-4-6-15(7-5-13)23(29)30)17(20(27)21(22)28)19(26)14-2-1-3-16(12-14)24(31)32/h1-7,12,18,25-26H,8-11H2/t18-/m1/s1 |
| InChIK | KUQFWEGXMVLYJI-GOSISDBHSA-N |
| TotalMolweight | 457.394 |
| Molweight | 457.394 |
| MonoisotopicMass | 457.112132 |
| CLogP | -0.517 |
| CLogS | -2.782 |
| H Acceptors | 12 |
| H Donors | 2 |
| TotalSurfaceArea | 325.82 |
| Relative PSA | 0.38877 |
| PolarSurfaceArea | 178.71 |
| Druglikeness | -7.6399 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| StereoCenters | 1 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
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1 - (4E)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
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