(4Z)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
Formula:C20H20N2O5
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(4Z)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4Z)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione |
| MolecularFormula | C20H20N2O5 |
| Smiles | OCCOCCN(C(/C(/C1=O)=C(\c2ccccc2)/O)c2cnccc2)C1=O |
| InChI | InChI=1S/C20H20N2O5/c23-10-12-27-11-9-22-17(15-7-4-8-21-13-15)16(19(25)20(22)26)18(24)14-5-2-1-3-6-14/h1-8,13,17,23-24H,9-12H2/t17-/m0/s1 |
| InChIK | NEIUQLQANFLBNN-KRWDZBQOSA-N |
| TotalMolweight | 368.388 |
| Molweight | 368.388 |
| MonoisotopicMass | 368.137223 |
| CLogP | 0.3253 |
| CLogS | -1.067 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 277.24 |
| Relative PSA | 0.27702 |
| PolarSurfaceArea | 99.96 |
| Druglikeness | -2.6227 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (4Z)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione | 2 - (4Z)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
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