(4E)-1-(5-bromopyridin-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
Formula:C22H13N3O5BrCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-1-(5-bromopyridin-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-1-(5-bromopyridin-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C22H13N3O5BrCl |
| Smiles | [O-][N+](c1cccc(C(/C(/C(C2=O)=O)=C(/c(cc3)ccc3Cl)\O)N2c(cc2)ncc2Br)c1)=O |
| InChI | InChI=1S/C22H13BrClN3O5/c23-14-6-9-17(25-11-14)26-19(13-2-1-3-16(10-13)27(31)32)18(21(29)22(26)30)20(28)12-4-7-15(24)8-5-12/h1-11,19,28H/t19-/m1/s1 |
| InChIK | PFKLJEKUFRRYAV-LJQANCHMSA-N |
| TotalMolweight | 514.718 |
| Molweight | 514.718 |
| MonoisotopicMass | 512.97271 |
| CLogP | 3.1944 |
| CLogS | -5.753 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 323.33 |
| Relative PSA | 0.26017 |
| PolarSurfaceArea | 116.32 |
| Druglikeness | -7.4233 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.4375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4E)-1-(5-bromopyridin-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E)-1-(5-bromopyridin-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
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