(4E)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
Formula:C20H19N3O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione |
| MolecularFormula | C20H19N3O7 |
| Smiles | [O-][N+](c(cc1)ccc1/C(/O)=C(/C(c1ncccc1)N(CCOCCO)C1=O)\C1=O)=O |
| InChI | InChI=1S/C20H19N3O7/c24-10-12-30-11-9-22-17(15-3-1-2-8-21-15)16(19(26)20(22)27)18(25)13-4-6-14(7-5-13)23(28)29/h1-8,17,24-25H,9-12H2/t17-/m1/s1 |
| InChIK | XRXOCKPTTVOCLB-QGZVFWFLSA-N |
| TotalMolweight | 413.385 |
| Molweight | 413.385 |
| MonoisotopicMass | 413.122302 |
| CLogP | -0.5423 |
| CLogS | -1.551 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 300.91 |
| Relative PSA | 0.35632 |
| PolarSurfaceArea | 145.78 |
| Druglikeness | -7.6399 |
| Mutagenic | none |
| Tumorigenic | none |
| 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 |
Click to Load Molecule:
1 - (4E)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione | 2 - (4E)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
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