(4Z)-4-[[3-nitro-4-(5-nitropyridin-2-yl)oxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
Formula:C21H13N5O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4Z)-4-[[3-nitro-4-(5-nitropyridin-2-yl)oxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is not a drug-like molecule.
| MolName | (4Z)-4-[[3-nitro-4-(5-nitropyridin-2-yl)oxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione |
| MolecularFormula | C21H13N5O7 |
| Smiles | [O-][N+](c(cc1)cnc1Oc(ccc(/C=C(/C(NN1c2ccccc2)=O)\C1=O)c1)c1[N+]([O-])=O)=O |
| InChI | InChI=1S/C21H13N5O7/c27-20-16(21(28)24(23-20)14-4-2-1-3-5-14)10-13-6-8-18(17(11-13)26(31)32)33-19-9-7-15(12-22-19)25(29)30/h1-12H,(H,23,27) |
| InChIK | NMJULKCHWUHBSK-UHFFFAOYSA-N |
| TotalMolweight | 447.362 |
| Molweight | 447.362 |
| MonoisotopicMass | 447.0815 |
| CLogP | 0.2465 |
| CLogS | -5.837 |
| H Acceptors | 12 |
| H Donors | 1 |
| TotalSurfaceArea | 317.35 |
| Relative PSA | 0.38727 |
| PolarSurfaceArea | 163.17 |
| Druglikeness | -1.0687 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.57576 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| 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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