(4E)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
Formula:C19H16N2O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C19H16N2O6 |
| Smiles | [O-][N+](c1ccc(C(/C(/C2=O)=C(/c3ccccc3)\O)N(CCO)C2=O)cc1)=O |
| InChI | InChI=1S/C19H16N2O6/c22-11-10-20-16(12-6-8-14(9-7-12)21(26)27)15(18(24)19(20)25)17(23)13-4-2-1-3-5-13/h1-9,16,22-23H,10-11H2/t16-/m1/s1 |
| InChIK | ATAQSGQWQLBMHU-MRXNPFEDSA-N |
| TotalMolweight | 368.344 |
| Molweight | 368.344 |
| MonoisotopicMass | 368.100838 |
| CLogP | 0.4971 |
| CLogS | -2.401 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 264.63 |
| Relative PSA | 0.32593 |
| PolarSurfaceArea | 123.66 |
| Druglikeness | -4.3834 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4E)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
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