(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
Formula:C25H19N2O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C25H19N2O5Br |
| Smiles | [O-][N+](c1cccc(C(/C(/C2=O)=C(\c(cc3)ccc3Br)/O)N(CCc3ccccc3)C2=O)c1)=O |
| InChI | InChI=1S/C25H19BrN2O5/c26-19-11-9-17(10-12-19)23(29)21-22(18-7-4-8-20(15-18)28(32)33)27(25(31)24(21)30)14-13-16-5-2-1-3-6-16/h1-12,15,22,29H,13-14H2/t22-/m1/s1 |
| InChIK | JTTHGXPANHXYNT-JOCHJYFZSA-N |
| TotalMolweight | 507.339 |
| Molweight | 507.339 |
| MonoisotopicMass | 506.047734 |
| CLogP | 3.5909 |
| CLogS | -4.877 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 336.67 |
| Relative PSA | 0.21728 |
| PolarSurfaceArea | 103.43 |
| Druglikeness | -6.1347 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione | 2 - (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
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