(2E)-2-benzylidene-3-bromo-3H-inden-1-one
Formula:C16H11OBr
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(2E)-2-benzylidene-3-bromo-3H-inden-1-one is a drug-like molecule.
| MolName | (2E)-2-benzylidene-3-bromo-3H-inden-1-one |
| MolecularFormula | C16H11OBr |
| Smiles | O=C(/C(/C1Br)=C\c2ccccc2)c2c1cccc2 |
| InChI | InChI=1S/C16H11BrO/c17-15-12-8-4-5-9-13(12)16(18)14(15)10-11-6-2-1-3-7-11/h1-10,15H/t15-/m1/s1 |
| InChIK | GOHRTUPYWQUEHK-OAHLLOKOSA-N |
| TotalMolweight | 299.166 |
| Molweight | 299.166 |
| MonoisotopicMass | 297.999326 |
| CLogP | 4.7337 |
| CLogS | -4.547 |
| H Acceptors | 1 |
| TotalSurfaceArea | 193.11 |
| Relative PSA | 0.067526 |
| PolarSurfaceArea | 17.07 |
| Druglikeness | -3.4084 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | sec./tert. alkyl-bromide/iodide |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| StereoCenters | 1 |
| Rotatable Bond | 1 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| StereoCon | racemate |
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