(4Z)-4-[[2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
Formula:C22H20N4O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4Z)-4-[[2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is not a drug-like molecule.
| MolName | (4Z)-4-[[2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione |
| MolecularFormula | C22H20N4O7 |
| Smiles | [O-][N+](c(cccc1/C=C(/C(NN2c3ccccc3)=O)\C2=O)c1OCC(N1CCOCC1)=O)=O |
| InChI | InChI=1S/C22H20N4O7/c27-19(24-9-11-32-12-10-24)14-33-20-15(5-4-8-18(20)26(30)31)13-17-21(28)23-25(22(17)29)16-6-2-1-3-7-16/h1-8,13H,9-12,14H2,(H,23,28) |
| InChIK | VLJBYMVEVUJJSZ-UHFFFAOYSA-N |
| TotalMolweight | 452.422 |
| Molweight | 452.422 |
| MonoisotopicMass | 452.133201 |
| CLogP | -0.3288 |
| CLogS | -2.84 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 328.51 |
| Relative PSA | 0.32906 |
| PolarSurfaceArea | 134 |
| Druglikeness | 0.43834 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.51515 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (4Z)-4-[[2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione | 2 - (4Z)-4-[[2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
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