2-[4-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide
Formula:C25H26N3O6Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
2-[4-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide is not a drug-like molecule.
| MolName | 2-[4-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide |
| MolecularFormula | C25H26N3O6Br |
| Smiles | NC(COc1ccc(C(/C(/C2=O)=C(/c(cc3)ccc3Br)\O)N(CCN3CCOCC3)C2=O)cc1)=O |
| InChI | InChI=1S/C25H26BrN3O6/c26-18-5-1-17(2-6-18)23(31)21-22(16-3-7-19(8-4-16)35-15-20(27)30)29(25(33)24(21)32)10-9-28-11-13-34-14-12-28/h1-8,22,31H,9-15H2,(H2,27,30)/t22-/m1/s1 |
| InChIK | GNVDVACQSOBMRK-JOCHJYFZSA-N |
| TotalMolweight | 544.4 |
| Molweight | 544.4 |
| MonoisotopicMass | 543.100498 |
| CLogP | 0.9953 |
| CLogS | -2.341 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 365.11 |
| Relative PSA | 0.25907 |
| PolarSurfaceArea | 122.4 |
| Druglikeness | -0.54443 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.45714 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 12 |
| Symmetricatoms | 6 |
| Amides | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 2-[4-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide | 2 - 2-[4-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide
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