2-[(2-bromo-4-butoxy-5-ethoxyphenyl)methylidene]indene-1,3-dione
Formula:C22H21O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[(2-bromo-4-butoxy-5-ethoxyphenyl)methylidene]indene-1,3-dione is not a drug-like molecule.
| MolName | 2-[(2-bromo-4-butoxy-5-ethoxyphenyl)methylidene]indene-1,3-dione |
| MolecularFormula | C22H21O4Br |
| Smiles | CCCCOc1cc(Br)c(C=C(C(c2c3cccc2)=O)C3=O)cc1OCC |
| InChI | InChI=1S/C22H21BrO4/c1-3-5-10-27-20-13-18(23)14(12-19(20)26-4-2)11-17-21(24)15-8-6-7-9-16(15)22(17)25/h6-9,11-13H,3-5,10H2,1-2H3 |
| InChIK | KEJBJWZFBIMLKM-UHFFFAOYSA-N |
| TotalMolweight | 429.309 |
| Molweight | 429.309 |
| MonoisotopicMass | 428.062321 |
| CLogP | 5.4266 |
| CLogS | -6.204 |
| H Acceptors | 4 |
| TotalSurfaceArea | 297.92 |
| Relative PSA | 0.15467 |
| PolarSurfaceArea | 52.6 |
| Druglikeness | -7.7855 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 5 |
| StereoCon |
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