(4E)-4-[[5-nitro-2-(3-phenoxypropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
Formula:C25H21N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-4-[[5-nitro-2-(3-phenoxypropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is a drug-like molecule.
| MolName | (4E)-4-[[5-nitro-2-(3-phenoxypropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione |
| MolecularFormula | C25H21N3O6 |
| Smiles | [O-][N+](c(cc1)cc(/C=C(\C(NN2c3ccccc3)=O)/C2=O)c1OCCCOc1ccccc1)=O |
| InChI | InChI=1S/C25H21N3O6/c29-24-22(25(30)27(26-24)19-8-3-1-4-9-19)17-18-16-20(28(31)32)12-13-23(18)34-15-7-14-33-21-10-5-2-6-11-21/h1-6,8-13,16-17H,7,14-15H2,(H,26,29) |
| InChIK | YNVDQJFWTMMVJX-UHFFFAOYSA-N |
| TotalMolweight | 459.457 |
| Molweight | 459.457 |
| MonoisotopicMass | 459.143037 |
| CLogP | 2.2314 |
| CLogS | -4.888 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 346.2 |
| Relative PSA | 0.26433 |
| PolarSurfaceArea | 113.69 |
| Druglikeness | -1.5119 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.55882 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (4E)-4-[[5-nitro-2-(3-phenoxypropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione | 2 - (4E)-4-[[5-nitro-2-(3-phenoxypropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
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