(4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
Formula:C22H15N3O8
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C22H15N3O8 |
| Smiles | [O-][N+](c1cccc(C(/C(/C2=O)=C(/c3cccc([N+]([O-])=O)c3)\O)N(Cc3ccco3)C2=O)c1)=O |
| InChI | InChI=1S/C22H15N3O8/c26-20(14-5-2-7-16(11-14)25(31)32)18-19(13-4-1-6-15(10-13)24(29)30)23(22(28)21(18)27)12-17-8-3-9-33-17/h1-11,19,26H,12H2/t19-/m1/s1 |
| InChIK | NTGWHGIXQGAVCG-LJQANCHMSA-N |
| TotalMolweight | 449.374 |
| Molweight | 449.374 |
| MonoisotopicMass | 449.085917 |
| CLogP | 0.7027 |
| CLogS | -4.073 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 317.64 |
| Relative PSA | 0.37048 |
| PolarSurfaceArea | 162.39 |
| Druglikeness | -4.6018 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.39394 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
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1 - (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
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