(4Z)-4-[[5-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
Formula:C23H16N4O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4Z)-4-[[5-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is not a drug-like molecule.
| MolName | (4Z)-4-[[5-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione |
| MolecularFormula | C23H16N4O7 |
| Smiles | [O-][N+](c1cccc(COc(cc2)c(/C=C(/C(NN3c4ccccc4)=O)\C3=O)cc2[N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C23H16N4O7/c28-22-20(23(29)25(24-22)17-6-2-1-3-7-17)13-16-12-19(27(32)33)9-10-21(16)34-14-15-5-4-8-18(11-15)26(30)31/h1-13H,14H2,(H,24,28) |
| InChIK | MLEHGCIJNJLJAZ-UHFFFAOYSA-N |
| TotalMolweight | 460.401 |
| Molweight | 460.401 |
| MonoisotopicMass | 460.101901 |
| CLogP | 0.8485 |
| CLogS | -5.151 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 332.35 |
| Relative PSA | 0.33678 |
| PolarSurfaceArea | 150.28 |
| Druglikeness | -1.263 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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