(4Z)-4-[(5-nitrofuran-2-yl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione
Formula:C15H8N3O5F3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(4Z)-4-[(5-nitrofuran-2-yl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione is a drug-like molecule.
| MolName | (4Z)-4-[(5-nitrofuran-2-yl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione |
| MolecularFormula | C15H8N3O5F3 |
| Smiles | [O-][N+](c1ccc(/C=C(/C(NN2c3cccc(C(F)(F)F)c3)=O)\C2=O)o1)=O |
| InChI | InChI=1S/C15H8F3N3O5/c16-15(17,18)8-2-1-3-9(6-8)20-14(23)11(13(22)19-20)7-10-4-5-12(26-10)21(24)25/h1-7H,(H,19,22) |
| InChIK | HKWUQWXGTPPEKH-UHFFFAOYSA-N |
| TotalMolweight | 367.239 |
| Molweight | 367.239 |
| MonoisotopicMass | 367.041606 |
| CLogP | 0.8104 |
| CLogS | -4.335 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 244.31 |
| Relative PSA | 0.35046 |
| PolarSurfaceArea | 108.37 |
| Druglikeness | -6.5319 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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