(4Z)-4-[[3-bromo-4-(5-nitropyridin-2-yl)oxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
Formula:C21H13N4O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4Z)-4-[[3-bromo-4-(5-nitropyridin-2-yl)oxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is a drug-like molecule.
| MolName | (4Z)-4-[[3-bromo-4-(5-nitropyridin-2-yl)oxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione |
| MolecularFormula | C21H13N4O5Br |
| Smiles | [O-][N+](c(cc1)cnc1Oc(ccc(/C=C(/C(NN1c2ccccc2)=O)\C1=O)c1)c1Br)=O |
| InChI | InChI=1S/C21H13BrN4O5/c22-17-11-13(6-8-18(17)31-19-9-7-15(12-23-19)26(29)30)10-16-20(27)24-25(21(16)28)14-4-2-1-3-5-14/h1-12H,(H,24,27) |
| InChIK | AJLUKKZMQVWGAU-UHFFFAOYSA-N |
| TotalMolweight | 481.261 |
| Molweight | 481.261 |
| MonoisotopicMass | 480.006932 |
| CLogP | 1.8933 |
| CLogS | -6.211 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 312.31 |
| Relative PSA | 0.29612 |
| PolarSurfaceArea | 117.35 |
| Druglikeness | -2.8587 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (4Z)-4-[[3-bromo-4-(5-nitropyridin-2-yl)oxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione | 2 - (4Z)-4-[[3-bromo-4-(5-nitropyridin-2-yl)oxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
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