(5E)-1-(4-bromophenyl)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
Formula:C24H13N3O6BrF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(5E)-1-(4-bromophenyl)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is not a drug-like molecule.
| MolName | (5E)-1-(4-bromophenyl)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione |
| MolecularFormula | C24H13N3O6BrF3 |
| Smiles | [O-][N+](c(cc(C(F)(F)F)cc1)c1Oc1ccc(/C=C(\C(NC(N2c(cc3)ccc3Br)=O)=O)/C2=O)cc1)=O |
| InChI | InChI=1S/C24H13BrF3N3O6/c25-15-4-6-16(7-5-15)30-22(33)18(21(32)29-23(30)34)11-13-1-8-17(9-2-13)37-20-10-3-14(24(26,27)28)12-19(20)31(35)36/h1-12H,(H,29,32,34) |
| InChIK | CKMXKBLZLLQGEU-UHFFFAOYSA-N |
| TotalMolweight | 576.28 |
| Molweight | 576.28 |
| MonoisotopicMass | 574.993982 |
| CLogP | 4.2029 |
| CLogS | -8.256 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 360.76 |
| Relative PSA | 0.26209 |
| PolarSurfaceArea | 121.53 |
| Druglikeness | -9.3301 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.54054 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 6 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5E)-1-(4-bromophenyl)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione | 2 - (5E)-1-(4-bromophenyl)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
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