(4Z)-4-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
Formula:C23H16N3O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4Z)-4-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is a drug-like molecule.
| MolName | (4Z)-4-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione |
| MolecularFormula | C23H16N3O5Br |
| Smiles | [O-][N+](c1ccc(COc(ccc(/C=C(/C(NN2c3ccccc3)=O)\C2=O)c2)c2Br)cc1)=O |
| InChI | InChI=1S/C23H16BrN3O5/c24-20-13-16(8-11-21(20)32-14-15-6-9-18(10-7-15)27(30)31)12-19-22(28)25-26(23(19)29)17-4-2-1-3-5-17/h1-13H,14H2,(H,25,28) |
| InChIK | IHVOSKUECXZQQR-UHFFFAOYSA-N |
| TotalMolweight | 494.3 |
| Molweight | 494.3 |
| MonoisotopicMass | 493.027333 |
| CLogP | 2.4953 |
| CLogS | -5.525 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 327.31 |
| Relative PSA | 0.24903 |
| PolarSurfaceArea | 104.46 |
| Druglikeness | -3.053 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (4Z)-4-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione | 2 - (4Z)-4-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
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