(4E)-1-(3-chlorophenyl)-4-[(2,4-dichlorophenyl)methylidene]pyrazolidine-3,5-dione
Formula:C16H9N2O2Cl3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-1-(3-chlorophenyl)-4-[(2,4-dichlorophenyl)methylidene]pyrazolidine-3,5-dione is a drug-like molecule.
| MolName | (4E)-1-(3-chlorophenyl)-4-[(2,4-dichlorophenyl)methylidene]pyrazolidine-3,5-dione |
| MolecularFormula | C16H9N2O2Cl3 |
| Smiles | O=C(/C(/C1=O)=C\c(ccc(Cl)c2)c2Cl)NN1c1cc(Cl)ccc1 |
| InChI | InChI=1S/C16H9Cl3N2O2/c17-10-2-1-3-12(7-10)21-16(23)13(15(22)20-21)6-9-4-5-11(18)8-14(9)19/h1-8H,(H,20,22) |
| InChIK | NSZBJBXJIUVCEX-UHFFFAOYSA-N |
| TotalMolweight | 367.618 |
| Molweight | 367.618 |
| MonoisotopicMass | 365.972959 |
| CLogP | 3.1616 |
| CLogS | -5.098 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 247.75 |
| Relative PSA | 0.16585 |
| PolarSurfaceArea | 49.41 |
| Druglikeness | 4.1392 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| StereoCon |
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1 - (4E)-1-(3-chlorophenyl)-4-[(2,4-dichlorophenyl)methylidene]pyrazolidine-3,5-dione | 2 - (4E)-1-(3-chlorophenyl)-4-[(2,4-dichlorophenyl)methylidene]pyrazolidine-3,5-dione
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