(4E)-4-[(2-chlorophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
Formula:C16H11N2O2Cl
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(4E)-4-[(2-chlorophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is a drug-like molecule.
| MolName | (4E)-4-[(2-chlorophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione |
| MolecularFormula | C16H11N2O2Cl |
| Smiles | O=C(/C(/C1=O)=C\c(cccc2)c2Cl)NN1c1ccccc1 |
| InChI | InChI=1S/C16H11ClN2O2/c17-14-9-5-4-6-11(14)10-13-15(20)18-19(16(13)21)12-7-2-1-3-8-12/h1-10H,(H,18,20) |
| InChIK | VEBASGXAFMQOLL-UHFFFAOYSA-N |
| TotalMolweight | 298.728 |
| Molweight | 298.728 |
| MonoisotopicMass | 298.050905 |
| CLogP | 1.9496 |
| CLogS | -3.626 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 216.91 |
| Relative PSA | 0.18943 |
| PolarSurfaceArea | 49.41 |
| Druglikeness | 4.1392 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Symmetricatoms | 2 |
| StereoCon |
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