(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
Formula:C19H15N2O6Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C19H15N2O6Br |
| Smiles | [O-][N+](c1ccc(C(/C(/C2=O)=C(/c(cc3)ccc3Br)\O)N(CCO)C2=O)cc1)=O |
| InChI | InChI=1S/C19H15BrN2O6/c20-13-5-1-12(2-6-13)17(24)15-16(21(9-10-23)19(26)18(15)25)11-3-7-14(8-4-11)22(27)28/h1-8,16,23-24H,9-10H2/t16-/m1/s1 |
| InChIK | LHSQAEPYOGJIOF-MRXNPFEDSA-N |
| TotalMolweight | 447.24 |
| Molweight | 447.24 |
| MonoisotopicMass | 446.011349 |
| CLogP | 1.2223 |
| CLogS | -3.235 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 283.26 |
| Relative PSA | 0.30449 |
| PolarSurfaceArea | 123.66 |
| Druglikeness | -6.1734 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| 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 | racemate |
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1 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
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