(4Z)-4-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
Formula:C24H19N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4Z)-4-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is a drug-like molecule.
| MolName | (4Z)-4-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione |
| MolecularFormula | C24H19N3O6 |
| Smiles | [O-][N+](c(cc1)ccc1OCCOc1c(/C=C(/C(NN2c3ccccc3)=O)\C2=O)cccc1)=O |
| InChI | InChI=1S/C24H19N3O6/c28-23-21(24(29)26(25-23)18-7-2-1-3-8-18)16-17-6-4-5-9-22(17)33-15-14-32-20-12-10-19(11-13-20)27(30)31/h1-13,16H,14-15H2,(H,25,28) |
| InChIK | UOEUIVIUCKWHBI-UHFFFAOYSA-N |
| TotalMolweight | 445.43 |
| Molweight | 445.43 |
| MonoisotopicMass | 445.127387 |
| CLogP | 1.777 |
| CLogS | -4.618 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 332.44 |
| Relative PSA | 0.27527 |
| PolarSurfaceArea | 113.69 |
| Druglikeness | -8.143 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.60606 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (4Z)-4-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione | 2 - (4Z)-4-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
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