(4Z)-4-[[3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
Formula:C23H16N4O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4Z)-4-[[3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is not a drug-like molecule.
| MolName | (4Z)-4-[[3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione |
| MolecularFormula | C23H16N4O7 |
| Smiles | [O-][N+](c1ccc(COc(c(/C=C(/C(NN2c3ccccc3)=O)\C2=O)ccc2)c2[N+]([O-])=O)cc1)=O |
| InChI | InChI=1S/C23H16N4O7/c28-22-19(23(29)25(24-22)17-6-2-1-3-7-17)13-16-5-4-8-20(27(32)33)21(16)34-14-15-9-11-18(12-10-15)26(30)31/h1-13H,14H2,(H,24,28) |
| InChIK | OQSGCCUQCBUVOM-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 | 0.52941 |
| 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 | 4 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - (4Z)-4-[[3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione | 2 - (4Z)-4-[[3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off