(4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
Formula:C23H22N3O6Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C23H22N3O6Br |
| Smiles | [O-][N+](c1cccc([C@@H](/C(/C2=O)=C(/c(cc3)ccc3Br)\O)N(CCN3CCOCC3)C2=O)c1)=O |
| InChI | InChI=1S/C23H22BrN3O6/c24-17-6-4-15(5-7-17)21(28)19-20(16-2-1-3-18(14-16)27(31)32)26(23(30)22(19)29)9-8-25-10-12-33-13-11-25/h1-7,14,20,28H,8-13H2/t20-/m0/s1 |
| InChIK | PVFNOVVCNIYXPN-FQEVSTJZSA-N |
| TotalMolweight | 516.347 |
| Molweight | 516.347 |
| MonoisotopicMass | 515.069198 |
| CLogP | 0.485 |
| CLogS | -2.932 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 338.75 |
| Relative PSA | 0.25594 |
| PolarSurfaceArea | 115.9 |
| Druglikeness | -6.058 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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1 - (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
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