(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
Formula:C16H9N3O4Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione is a drug-like molecule.
| MolName | (4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione |
| MolecularFormula | C16H9N3O4Cl2 |
| Smiles | [O-][N+](c(cc(/C=C(/C(NN1c2cc(Cl)ccc2)=O)\C1=O)cc1)c1Cl)=O |
| InChI | InChI=1S/C16H9Cl2N3O4/c17-10-2-1-3-11(8-10)20-16(23)12(15(22)19-20)6-9-4-5-13(18)14(7-9)21(24)25/h1-8H,(H,19,22) |
| InChIK | XTCFMAFTEQISPC-UHFFFAOYSA-N |
| TotalMolweight | 378.17 |
| Molweight | 378.17 |
| MonoisotopicMass | 376.997011 |
| CLogP | 1.634 |
| CLogS | -4.822 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 256 |
| Relative PSA | 0.27934 |
| PolarSurfaceArea | 95.23 |
| Druglikeness | -0.97468 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.52 |
| 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 | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione | 2 - (4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
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