(4E)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
Formula:C21H20N2O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione |
| MolecularFormula | C21H20N2O7 |
| Smiles | [O-][N+](c1cc(/C(/O)=C(/C(c2ccccc2)N(CCOCCO)C2=O)\C2=O)ccc1)=O |
| InChI | InChI=1S/C21H20N2O7/c24-10-12-30-11-9-22-18(14-5-2-1-3-6-14)17(20(26)21(22)27)19(25)15-7-4-8-16(13-15)23(28)29/h1-8,13,18,24-25H,9-12H2/t18-/m1/s1 |
| InChIK | XXPGXDOOUDWQJC-GOSISDBHSA-N |
| TotalMolweight | 412.397 |
| Molweight | 412.397 |
| MonoisotopicMass | 412.127053 |
| CLogP | 0.4046 |
| CLogS | -2.322 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 302.15 |
| Relative PSA | 0.31855 |
| PolarSurfaceArea | 132.89 |
| Druglikeness | -7.6399 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4E)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione | 2 - (4E)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
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