(4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
Formula:C21H15N3O6
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione |
| MolecularFormula | C21H15N3O6 |
| Smiles | [O-][N+](c1cc(/C(/O)=C(/C(c2cnccc2)N(Cc2ccco2)C2=O)\C2=O)ccc1)=O |
| InChI | InChI=1S/C21H15N3O6/c25-19(13-4-1-6-15(10-13)24(28)29)17-18(14-5-2-8-22-11-14)23(21(27)20(17)26)12-16-7-3-9-30-16/h1-11,18,25H,12H2/t18-/m1/s1 |
| InChIK | GSTUUDFTKSUHNI-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 | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.43333 |
| 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 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione | 2 - (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
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