(4Z)-4-[[3-(5-nitropyridin-2-yl)oxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
Formula:C21H14N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4Z)-4-[[3-(5-nitropyridin-2-yl)oxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is a drug-like molecule.
| MolName | (4Z)-4-[[3-(5-nitropyridin-2-yl)oxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione |
| MolecularFormula | C21H14N4O5 |
| Smiles | [O-][N+](c(cc1)cnc1Oc1cc(/C=C(/C(NN2c3ccccc3)=O)\C2=O)ccc1)=O |
| InChI | InChI=1S/C21H14N4O5/c26-20-18(21(27)24(23-20)15-6-2-1-3-7-15)12-14-5-4-8-17(11-14)30-19-10-9-16(13-22-19)25(28)29/h1-13H,(H,23,26) |
| InChIK | OKZWZGGXEKSSIF-UHFFFAOYSA-N |
| TotalMolweight | 402.365 |
| Molweight | 402.365 |
| MonoisotopicMass | 402.096421 |
| CLogP | 1.1681 |
| CLogS | -5.377 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 293.68 |
| Relative PSA | 0.3149 |
| PolarSurfaceArea | 117.35 |
| Druglikeness | -1.0687 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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-(5-nitropyridin-2-yl)oxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione | 2 - (4Z)-4-[[3-(5-nitropyridin-2-yl)oxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
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