(4Z)-4-[[5-chloro-2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
Formula:C22H19N4O7Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4Z)-4-[[5-chloro-2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is not a drug-like molecule.
| MolName | (4Z)-4-[[5-chloro-2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione |
| MolecularFormula | C22H19N4O7Cl |
| Smiles | [O-][N+](c(cc(cc1/C=C(/C(NN2c3ccccc3)=O)\C2=O)Cl)c1OCC(N1CCOCC1)=O)=O |
| InChI | InChI=1S/C22H19ClN4O7/c23-15-10-14(11-17-21(29)24-26(22(17)30)16-4-2-1-3-5-16)20(18(12-15)27(31)32)34-13-19(28)25-6-8-33-9-7-25/h1-5,10-12H,6-9,13H2,(H,24,29) |
| InChIK | KDPVQDIIJIQCBS-UHFFFAOYSA-N |
| TotalMolweight | 486.867 |
| Molweight | 486.867 |
| MonoisotopicMass | 486.094228 |
| CLogP | 0.2772 |
| CLogS | -3.576 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 343.93 |
| Relative PSA | 0.31431 |
| PolarSurfaceArea | 134 |
| Druglikeness | 0.47953 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| 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-[[5-chloro-2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione | 2 - (4Z)-4-[[5-chloro-2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
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