6-bromo-4-hydroxy-3-[(E)-2-phenylethenyl]naphthalene-1,2-dione
Formula:C18H11O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
6-bromo-4-hydroxy-3-[(E)-2-phenylethenyl]naphthalene-1,2-dione is a drug-like molecule.
| MolName | 6-bromo-4-hydroxy-3-[(E)-2-phenylethenyl]naphthalene-1,2-dione |
| MolecularFormula | C18H11O3Br |
| Smiles | OC(c(cc(cc1)Br)c1C1=O)=C(/C=C/c2ccccc2)C1=O |
| InChI | InChI=1S/C18H11BrO3/c19-12-7-9-13-15(10-12)16(20)14(18(22)17(13)21)8-6-11-4-2-1-3-5-11/h1-10,20H |
| InChIK | OFQWXFLKMRGYLO-UHFFFAOYSA-N |
| TotalMolweight | 355.186 |
| Molweight | 355.186 |
| MonoisotopicMass | 353.989156 |
| CLogP | 3.9496 |
| CLogS | -4.707 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 229.42 |
| Relative PSA | 0.17078 |
| PolarSurfaceArea | 54.37 |
| Druglikeness | -5.49 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| StereoCon |
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