(4Z)-4-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
Formula:C23H14N3O5F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4Z)-4-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is a drug-like molecule.
| MolName | (4Z)-4-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione |
| MolecularFormula | C23H14N3O5F3 |
| Smiles | [O-][N+](c(cc(C(F)(F)F)cc1)c1Oc1cc(/C=C(/C(NN2c3ccccc3)=O)\C2=O)ccc1)=O |
| InChI | InChI=1S/C23H14F3N3O5/c24-23(25,26)15-9-10-20(19(13-15)29(32)33)34-17-8-4-5-14(11-17)12-18-21(30)27-28(22(18)31)16-6-2-1-3-7-16/h1-13H,(H,27,30) |
| InChIK | CTBQIZYFTVBKHZ-UHFFFAOYSA-N |
| TotalMolweight | 469.374 |
| Molweight | 469.374 |
| MonoisotopicMass | 469.088556 |
| CLogP | 2.6659 |
| CLogS | -6.425 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 324.38 |
| Relative PSA | 0.25128 |
| PolarSurfaceArea | 104.46 |
| Druglikeness | -8.2587 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (4Z)-4-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione | 2 - (4Z)-4-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
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