(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
Formula:C17H11N2O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C17H11N2O5Br |
| Smiles | [O-][N+](c1ccc(C(/C(/C2=O)=C(/c(cc3)ccc3Br)\O)NC2=O)cc1)=O |
| InChI | InChI=1S/C17H11BrN2O5/c18-11-5-1-10(2-6-11)15(21)13-14(19-17(23)16(13)22)9-3-7-12(8-4-9)20(24)25/h1-8,14,21H,(H,19,23)/t14-/m1/s1 |
| InChIK | WHLXADDXNXJKMR-CQSZACIVSA-N |
| TotalMolweight | 403.187 |
| Molweight | 403.187 |
| MonoisotopicMass | 401.985134 |
| CLogP | 1.4898 |
| CLogS | -3.804 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 250.55 |
| Relative PSA | 0.32353 |
| PolarSurfaceArea | 112.22 |
| Druglikeness | -7.1478 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
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