(4Z)-4-[[3-chloro-5-nitro-4-(5-nitropyridin-2-yl)oxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
Formula:C21H12N5O7Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4Z)-4-[[3-chloro-5-nitro-4-(5-nitropyridin-2-yl)oxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is not a drug-like molecule.
| MolName | (4Z)-4-[[3-chloro-5-nitro-4-(5-nitropyridin-2-yl)oxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione |
| MolecularFormula | C21H12N5O7Cl |
| Smiles | [O-][N+](c(cc1)cnc1Oc(c([N+]([O-])=O)cc(/C=C(/C(NN1c2ccccc2)=O)\C1=O)c1)c1Cl)=O |
| InChI | InChI=1S/C21H12ClN5O7/c22-16-9-12(8-15-20(28)24-25(21(15)29)13-4-2-1-3-5-13)10-17(27(32)33)19(16)34-18-7-6-14(11-23-18)26(30)31/h1-11H,(H,24,28) |
| InChIK | NAIXXIDGLFREKY-UHFFFAOYSA-N |
| TotalMolweight | 481.807 |
| Molweight | 481.807 |
| MonoisotopicMass | 481.042527 |
| CLogP | 0.8525 |
| CLogS | -6.573 |
| H Acceptors | 12 |
| H Donors | 1 |
| TotalSurfaceArea | 332.77 |
| Relative PSA | 0.36932 |
| PolarSurfaceArea | 163.17 |
| Druglikeness | -1.0181 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.55882 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - (4Z)-4-[[3-chloro-5-nitro-4-(5-nitropyridin-2-yl)oxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione | 2 - (4Z)-4-[[3-chloro-5-nitro-4-(5-nitropyridin-2-yl)oxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
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