(4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
Formula:C22H16N2O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione |
| MolecularFormula | C22H16N2O6 |
| Smiles | [O-][N+](c1cc(/C(/O)=C(/C(c2ccccc2)N(Cc2ccco2)C2=O)\C2=O)ccc1)=O |
| InChI | InChI=1S/C22H16N2O6/c25-20(15-8-4-9-16(12-15)24(28)29)18-19(14-6-2-1-3-7-14)23(22(27)21(18)26)13-17-10-5-11-30-17/h1-12,19,25H,13H2/t19-/m1/s1 |
| InChIK | XQJIRJHSTSEWRV-LJQANCHMSA-N |
| TotalMolweight | 404.377 |
| Molweight | 404.377 |
| MonoisotopicMass | 404.100838 |
| CLogP | 1.6243 |
| CLogS | -3.613 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 293.97 |
| Relative PSA | 0.29683 |
| PolarSurfaceArea | 116.57 |
| Druglikeness | -4.6018 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.43333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione | 2 - (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
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