(4Z)-4-[(4-hydroxy-3-nitrophenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
Formula:C16H10N3O5I
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4Z)-4-[(4-hydroxy-3-nitrophenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione is a drug-like molecule.
| MolName | (4Z)-4-[(4-hydroxy-3-nitrophenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione |
| MolecularFormula | C16H10N3O5I |
| Smiles | [O-][N+](c(cc(/C=C(/C(NN1c(cc2)ccc2I)=O)\C1=O)cc1)c1O)=O |
| InChI | InChI=1S/C16H10IN3O5/c17-10-2-4-11(5-3-10)19-16(23)12(15(22)18-19)7-9-1-6-14(21)13(8-9)20(24)25/h1-8,21H,(H,18,22) |
| InChIK | BJKUTXRWWBOIDU-UHFFFAOYSA-N |
| TotalMolweight | 451.171 |
| Molweight | 451.171 |
| MonoisotopicMass | 450.96652 |
| CLogP | 0.5134 |
| CLogS | -4.07 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 257.79 |
| Relative PSA | 0.32821 |
| PolarSurfaceArea | 115.46 |
| Druglikeness | -0.5583 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (4Z)-4-[(4-hydroxy-3-nitrophenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione | 2 - (4Z)-4-[(4-hydroxy-3-nitrophenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off