(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
Formula:C24H23N3O8
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C24H23N3O8 |
| Smiles | [O-][N+](c1ccc(C(/C(/C2=O)=C(/c(cc3)cc4c3OCO4)\O)N(CCN3CCOCC3)C2=O)cc1)=O |
| InChI | InChI=1S/C24H23N3O8/c28-22(16-3-6-18-19(13-16)35-14-34-18)20-21(15-1-4-17(5-2-15)27(31)32)26(24(30)23(20)29)8-7-25-9-11-33-12-10-25/h1-6,13,21,28H,7-12,14H2/t21-/m1/s1 |
| InChIK | VCGREUMZDJLOFN-OAQYLSRUSA-N |
| TotalMolweight | 481.46 |
| Molweight | 481.46 |
| MonoisotopicMass | 481.148517 |
| CLogP | -0.1288 |
| CLogS | -2.809 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 340.38 |
| Relative PSA | 0.31347 |
| PolarSurfaceArea | 134.36 |
| Druglikeness | -4.2947 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.42857 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 14 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
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