(4Z)-4-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
Formula:C20H18N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4Z)-4-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is a drug-like molecule.
| MolName | (4Z)-4-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione |
| MolecularFormula | C20H18N4O5 |
| Smiles | [O-][N+](c(cc(/C=C(/C(NN1c2ccccc2)=O)\C1=O)cc1)c1N1CCOCC1)=O |
| InChI | InChI=1S/C20H18N4O5/c25-19-16(20(26)23(21-19)15-4-2-1-3-5-15)12-14-6-7-17(18(13-14)24(27)28)22-8-10-29-11-9-22/h1-7,12-13H,8-11H2,(H,21,25) |
| InChIK | ZRAAPPHPXACMFU-UHFFFAOYSA-N |
| TotalMolweight | 394.386 |
| Molweight | 394.386 |
| MonoisotopicMass | 394.127721 |
| CLogP | 0.091 |
| CLogS | -3.453 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 287 |
| Relative PSA | 0.29638 |
| PolarSurfaceArea | 107.7 |
| Druglikeness | -0.41728 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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