(4E)-5-(3-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
Formula:C25H22N3O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-5-(3-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-5-(3-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione |
| MolecularFormula | C25H22N3O5Br |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cccc(Br)c1)N(CCCn1cncc1)C1=O)/C1=O |
| InChI | InChI=1S/C25H22BrN3O5/c26-18-4-1-3-16(13-18)22-21(23(30)17-5-6-19-20(14-17)34-12-11-33-19)24(31)25(32)29(22)9-2-8-28-10-7-27-15-28/h1,3-7,10,13-15,22,30H,2,8-9,11-12H2/t22-/m1/s1 |
| InChIK | AOAMIPJBPVZBRN-JOCHJYFZSA-N |
| TotalMolweight | 524.37 |
| Molweight | 524.37 |
| MonoisotopicMass | 523.074283 |
| CLogP | 2.7352 |
| CLogS | -2.849 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 348.74 |
| Relative PSA | 0.23103 |
| PolarSurfaceArea | 93.89 |
| Druglikeness | -6.7592 |
| Mutagenic | none |
| Tumorigenic | none |
| 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 | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 9 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-5-(3-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione | 2 - (4E)-5-(3-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
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