(4Z)-4-[[5-chloro-2-(5-nitropyridin-2-yl)oxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
Formula:C21H13N4O5Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4Z)-4-[[5-chloro-2-(5-nitropyridin-2-yl)oxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is a drug-like molecule.
| MolName | (4Z)-4-[[5-chloro-2-(5-nitropyridin-2-yl)oxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione |
| MolecularFormula | C21H13N4O5Cl |
| Smiles | [O-][N+](c(cc1)cnc1Oc(cc1)c(/C=C(/C(NN2c3ccccc3)=O)\C2=O)cc1Cl)=O |
| InChI | InChI=1S/C21H13ClN4O5/c22-14-6-8-18(31-19-9-7-16(12-23-19)26(29)30)13(10-14)11-17-20(27)24-25(21(17)28)15-4-2-1-3-5-15/h1-12H,(H,24,27) |
| InChIK | SXESKVMNRVLWQR-UHFFFAOYSA-N |
| TotalMolweight | 436.81 |
| Molweight | 436.81 |
| MonoisotopicMass | 436.057448 |
| CLogP | 1.7741 |
| CLogS | -6.113 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 309.1 |
| Relative PSA | 0.29919 |
| PolarSurfaceArea | 117.35 |
| Druglikeness | -1.0181 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.54839 |
| 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-[[5-chloro-2-(5-nitropyridin-2-yl)oxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione | 2 - (4Z)-4-[[5-chloro-2-(5-nitropyridin-2-yl)oxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
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