(4E)-1-(furan-2-ylmethyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
Formula:C21H15N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-1-(furan-2-ylmethyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-(furan-2-ylmethyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C21H15N3O6 |
| Smiles | [O-][N+](c1cc(C(/C(/C2=O)=C(/c3ccncc3)\O)N(Cc3ccco3)C2=O)ccc1)=O |
| InChI | InChI=1S/C21H15N3O6/c25-19(13-6-8-22-9-7-13)17-18(14-3-1-4-15(11-14)24(28)29)23(21(27)20(17)26)12-16-5-2-10-30-16/h1-11,18,25H,12H2/t18-/m1/s1 |
| InChIK | PENLDOBRPKKUAL-GOSISDBHSA-N |
| TotalMolweight | 405.365 |
| Molweight | 405.365 |
| MonoisotopicMass | 405.096087 |
| CLogP | 0.6234 |
| CLogS | -2.818 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 292.73 |
| Relative PSA | 0.33557 |
| PolarSurfaceArea | 129.46 |
| Druglikeness | -4.6018 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.4 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4E)-1-(furan-2-ylmethyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E)-1-(furan-2-ylmethyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
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