(4Z)-4-[[5-chloro-2-[(3-fluorophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
Formula:C23H15N3O5ClF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4Z)-4-[[5-chloro-2-[(3-fluorophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is a drug-like molecule.
| MolName | (4Z)-4-[[5-chloro-2-[(3-fluorophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione |
| MolecularFormula | C23H15N3O5ClF |
| Smiles | [O-][N+](c(cc(cc1/C=C(/C(NN2c3ccccc3)=O)\C2=O)Cl)c1OCc1cc(F)ccc1)=O |
| InChI | InChI=1S/C23H15ClFN3O5/c24-16-10-15(11-19-22(29)26-27(23(19)30)18-7-2-1-3-8-18)21(20(12-16)28(31)32)33-13-14-5-4-6-17(25)9-14/h1-12H,13H2,(H,26,29) |
| InChIK | XNJIOLPRIMLSBG-UHFFFAOYSA-N |
| TotalMolweight | 467.839 |
| Molweight | 467.839 |
| MonoisotopicMass | 467.068427 |
| CLogP | 2.4769 |
| CLogS | -5.741 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 330.45 |
| Relative PSA | 0.24666 |
| PolarSurfaceArea | 104.46 |
| Druglikeness | -2.545 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.48485 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (4Z)-4-[[5-chloro-2-[(3-fluorophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione | 2 - (4Z)-4-[[5-chloro-2-[(3-fluorophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
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