(5E)-5-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
Formula:C24H15N3O6ClF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(5E)-5-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione is a drug-like molecule.
| MolName | (5E)-5-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione |
| MolecularFormula | C24H15N3O6ClF |
| Smiles | [O-][N+](c1cccc(N(C(/C(/C(N2)=O)=C/c(cc(cc3)Cl)c3OCc3cc(F)ccc3)=O)C2=O)c1)=O |
| InChI | InChI=1S/C24H15ClFN3O6/c25-16-7-8-21(35-13-14-3-1-4-17(26)9-14)15(10-16)11-20-22(30)27-24(32)28(23(20)31)18-5-2-6-19(12-18)29(33)34/h1-12H,13H2,(H,27,30,32) |
| InChIK | MFALAAPZOLMRLB-UHFFFAOYSA-N |
| TotalMolweight | 495.849 |
| Molweight | 495.849 |
| MonoisotopicMass | 495.063342 |
| CLogP | 3.2887 |
| CLogS | -6.738 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 348.2 |
| Relative PSA | 0.27154 |
| PolarSurfaceArea | 121.53 |
| Druglikeness | -1.7666 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.48571 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5E)-5-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione | 2 - (5E)-5-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
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