6-bromo-3-[(E)-3-phenylprop-2-enoyl]chromen-2-one
Formula:C18H11O3Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
6-bromo-3-[(E)-3-phenylprop-2-enoyl]chromen-2-one is a drug-like molecule.
| MolName | 6-bromo-3-[(E)-3-phenylprop-2-enoyl]chromen-2-one |
| MolecularFormula | C18H11O3Br |
| Smiles | O=C(/C=C/c1ccccc1)C1=Cc(cc(cc2)Br)c2OC1=O |
| InChI | InChI=1S/C18H11BrO3/c19-14-7-9-17-13(10-14)11-15(18(21)22-17)16(20)8-6-12-4-2-1-3-5-12/h1-11H |
| InChIK | HMEIKRHCVLVHEA-UHFFFAOYSA-N |
| TotalMolweight | 355.186 |
| Molweight | 355.186 |
| MonoisotopicMass | 353.989156 |
| CLogP | 3.8372 |
| CLogS | -4.79 |
| H Acceptors | 3 |
| TotalSurfaceArea | 234.86 |
| Relative PSA | 0.15362 |
| PolarSurfaceArea | 43.37 |
| Druglikeness | -3.0284 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| StereoCon |
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