(4E)-5-(3-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
Formula:C25H19N2O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-5-(3-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)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-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C25H19N2O5Br |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cccc(Br)c1)N(Cc1cnccc1)C1=O)/C1=O |
| InChI | InChI=1S/C25H19BrN2O5/c26-18-5-1-4-16(11-18)22-21(23(29)17-6-7-19-20(12-17)33-10-9-32-19)24(30)25(31)28(22)14-15-3-2-8-27-13-15/h1-8,11-13,22,29H,9-10,14H2/t22-/m1/s1 |
| InChIK | OHWAFJIUPCKPPE-JOCHJYFZSA-N |
| TotalMolweight | 507.339 |
| Molweight | 507.339 |
| MonoisotopicMass | 506.047734 |
| CLogP | 3.0603 |
| CLogS | -3.692 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 332.02 |
| Relative PSA | 0.22197 |
| PolarSurfaceArea | 88.96 |
| Druglikeness | -8.3679 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-5-(3-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione | 2 - (4E)-5-(3-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
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