(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-bromophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
Formula:C25H25N2O6Br
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-bromophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-bromophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione |
| MolecularFormula | C25H25N2O6Br |
| Smiles | O/C(/c(cc1)cc2c1OCO2)=C(\C(c1cccc(Br)c1)N(CCCN1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C25H25BrN2O6/c26-18-4-1-3-16(13-18)22-21(23(29)17-5-6-19-20(14-17)34-15-33-19)24(30)25(31)28(22)8-2-7-27-9-11-32-12-10-27/h1,3-6,13-14,22,29H,2,7-12,15H2/t22-/m1/s1 |
| InChIK | QKINQYHHSLTVCJ-JOCHJYFZSA-N |
| TotalMolweight | 529.386 |
| Molweight | 529.386 |
| MonoisotopicMass | 528.089599 |
| CLogP | 2.8989 |
| CLogS | -3.453 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 349.1 |
| Relative PSA | 0.2185 |
| PolarSurfaceArea | 88.54 |
| Druglikeness | -1.0068 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.47059 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 14 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-bromophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-bromophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
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