(4E)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
Formula:C19H15N3O8
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C19H15N3O8 |
| Smiles | [O-][N+](c1ccc(C(/C(/C2=O)=C(/c(cc3)ccc3[N+]([O-])=O)\O)N(CCO)C2=O)cc1)=O |
| InChI | InChI=1S/C19H15N3O8/c23-10-9-20-16(11-1-5-13(6-2-11)21(27)28)15(18(25)19(20)26)17(24)12-3-7-14(8-4-12)22(29)30/h1-8,16,23-24H,9-10H2/t16-/m1/s1 |
| InChIK | TWDUYHNZZWIGQQ-MRXNPFEDSA-N |
| TotalMolweight | 413.341 |
| Molweight | 413.341 |
| MonoisotopicMass | 413.085917 |
| CLogP | -0.4245 |
| CLogS | -2.861 |
| H Acceptors | 11 |
| H Donors | 2 |
| TotalSurfaceArea | 288.3 |
| Relative PSA | 0.40468 |
| PolarSurfaceArea | 169.48 |
| Druglikeness | -4.3834 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
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1 - (4E)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
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