(4E)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
Formula:C16H10N2O3Br2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is a drug-like molecule.
| MolName | (4E)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione |
| MolecularFormula | C16H10N2O3Br2 |
| Smiles | Oc(c(Br)cc(/C=C(\C(NN1c2ccccc2)=O)/C1=O)c1)c1Br |
| InChI | InChI=1S/C16H10Br2N2O3/c17-12-7-9(8-13(18)14(12)21)6-11-15(22)19-20(16(11)23)10-4-2-1-3-5-10/h1-8,21H,(H,19,22) |
| InChIK | XFCYMKYZBASCEO-UHFFFAOYSA-N |
| TotalMolweight | 438.074 |
| Molweight | 438.074 |
| MonoisotopicMass | 435.905815 |
| CLogP | 2.4483 |
| CLogS | -4.262 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 245.1 |
| Relative PSA | 0.22109 |
| PolarSurfaceArea | 69.64 |
| Druglikeness | 2.3031 |
| 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 |
| Sp3Atoms | 1 |
| Symmetricatoms | 5 |
| StereoCon |
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1 - (4E)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione | 2 - (4E)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
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