(4E)-1-(2-bromoethyl)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
Formula:C19H15N2O5Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(4E)-1-(2-bromoethyl)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-(2-bromoethyl)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C19H15N2O5Br |
| Smiles | [O-][N+](c1cccc(C(/C(/C2=O)=C(/c3ccccc3)\O)N(CCBr)C2=O)c1)=O |
| InChI | InChI=1S/C19H15BrN2O5/c20-9-10-21-16(13-7-4-8-14(11-13)22(26)27)15(18(24)19(21)25)17(23)12-5-2-1-3-6-12/h1-8,11,16,23H,9-10H2/t16-/m1/s1 |
| InChIK | CFIXSQWSESRZFO-MRXNPFEDSA-N |
| TotalMolweight | 431.241 |
| Molweight | 431.241 |
| MonoisotopicMass | 430.016434 |
| CLogP | 1.7841 |
| CLogS | -3.451 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 276.91 |
| Relative PSA | 0.26417 |
| PolarSurfaceArea | 103.43 |
| Druglikeness | -10.17 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | prim. alkyl-bromide/iodide; aromatic nitro |
| Shape Index | 0.44444 |
| 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 | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4E)-1-(2-bromoethyl)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E)-1-(2-bromoethyl)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
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