(4E,5S)-5-(4-chlorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
Formula:C19H15N2O6Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5S)-5-(4-chlorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5S)-5-(4-chlorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione |
| MolecularFormula | C19H15N2O6Cl |
| Smiles | [O-][N+](c(cc1)ccc1/C(/O)=C(/[C@H](c(cc1)ccc1Cl)N(CCO)C1=O)\C1=O)=O |
| InChI | InChI=1S/C19H15ClN2O6/c20-13-5-1-11(2-6-13)16-15(18(25)19(26)21(16)9-10-23)17(24)12-3-7-14(8-4-12)22(27)28/h1-8,16,23-24H,9-10H2/t16-/m0/s1 |
| InChIK | AONYRWFIYKSJHZ-INIZCTEOSA-N |
| TotalMolweight | 402.789 |
| Molweight | 402.789 |
| MonoisotopicMass | 402.061865 |
| CLogP | 1.1031 |
| CLogS | -3.137 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 280.05 |
| Relative PSA | 0.30798 |
| PolarSurfaceArea | 123.66 |
| Druglikeness | -4.3333 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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 | this enantiomer |
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1 - (4E,5S)-5-(4-chlorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione | 2 - (4E,5S)-5-(4-chlorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
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