(4E)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
Formula:C20H19N3O7
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(4E)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione |
| MolecularFormula | C20H19N3O7 |
| Smiles | [O-][N+](c(cc1)ccc1/C(/O)=C(/C(c1cnccc1)N(CCOCCO)C1=O)\C1=O)=O |
| InChI | InChI=1S/C20H19N3O7/c24-9-11-30-10-8-22-17(14-2-1-7-21-12-14)16(19(26)20(22)27)18(25)13-3-5-15(6-4-13)23(28)29/h1-7,12,17,24-25H,8-11H2/t17-/m1/s1 |
| InChIK | XTIFYROYULNBNF-QGZVFWFLSA-N |
| TotalMolweight | 413.385 |
| Molweight | 413.385 |
| MonoisotopicMass | 413.122302 |
| CLogP | -0.5963 |
| CLogS | -1.527 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 300.91 |
| Relative PSA | 0.35632 |
| PolarSurfaceArea | 145.78 |
| Druglikeness | -7.6399 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4E)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione | 2 - (4E)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
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