3-[2-(4-bromophenyl)-2-oxoethoxy]-1-hydroxyxanthen-9-one
Formula:C21H13O5Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
3-[2-(4-bromophenyl)-2-oxoethoxy]-1-hydroxyxanthen-9-one is a drug-like molecule.
| MolName | 3-[2-(4-bromophenyl)-2-oxoethoxy]-1-hydroxyxanthen-9-one |
| MolecularFormula | C21H13O5Br |
| Smiles | Oc1cc(OCC(c(cc2)ccc2Br)=O)cc(Oc2c3cccc2)c1C3=O |
| InChI | InChI=1S/C21H13BrO5/c22-13-7-5-12(6-8-13)17(24)11-26-14-9-16(23)20-19(10-14)27-18-4-2-1-3-15(18)21(20)25/h1-10,23H,11H2 |
| InChIK | VFELUOCMRWUEOW-UHFFFAOYSA-N |
| TotalMolweight | 425.233 |
| Molweight | 425.233 |
| MonoisotopicMass | 423.994636 |
| CLogP | 4.636 |
| CLogS | -7.099 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 273.52 |
| Relative PSA | 0.21636 |
| PolarSurfaceArea | 72.83 |
| Druglikeness | -2.0021 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| StereoCon |
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