(5E)-5-[(5-chloro-2-phenylmethoxyphenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
Formula:C24H16N3O6Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(5E)-5-[(5-chloro-2-phenylmethoxyphenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione is a drug-like molecule.
| MolName | (5E)-5-[(5-chloro-2-phenylmethoxyphenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione |
| MolecularFormula | C24H16N3O6Cl |
| Smiles | [O-][N+](c(cc1)ccc1N(C(/C(/C(N1)=O)=C/c(cc(cc2)Cl)c2OCc2ccccc2)=O)C1=O)=O |
| InChI | InChI=1S/C24H16ClN3O6/c25-17-6-11-21(34-14-15-4-2-1-3-5-15)16(12-17)13-20-22(29)26-24(31)27(23(20)30)18-7-9-19(10-8-18)28(32)33/h1-13H,14H2,(H,26,29,31) |
| InChIK | WYQKHIZSINUKDD-UHFFFAOYSA-N |
| TotalMolweight | 477.859 |
| Molweight | 477.859 |
| MonoisotopicMass | 477.072764 |
| CLogP | 3.1879 |
| CLogS | -6.424 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 341.85 |
| Relative PSA | 0.27658 |
| PolarSurfaceArea | 121.53 |
| Druglikeness | -0.42659 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5E)-5-[(5-chloro-2-phenylmethoxyphenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione | 2 - (5E)-5-[(5-chloro-2-phenylmethoxyphenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
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