(E)-1-(5-bromo-2-hydroxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
Formula:C17H13O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-(5-bromo-2-hydroxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(5-bromo-2-hydroxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one |
| MolecularFormula | C17H13O4Br |
| Smiles | Oc(ccc(Br)c1)c1C(/C=C/c(cc1)cc2c1OCCO2)=O |
| InChI | InChI=1S/C17H13BrO4/c18-12-3-5-15(20)13(10-12)14(19)4-1-11-2-6-16-17(9-11)22-8-7-21-16/h1-6,9-10,20H,7-8H2 |
| InChIK | BFNPKUHWNIOWKC-UHFFFAOYSA-N |
| TotalMolweight | 361.19 |
| Molweight | 361.19 |
| MonoisotopicMass | 359.999721 |
| CLogP | 3.6621 |
| CLogS | -4.56 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 236.27 |
| Relative PSA | 0.19529 |
| PolarSurfaceArea | 55.76 |
| Druglikeness | -8.7604 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| StereoCon |
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1 - (E)-1-(5-bromo-2-hydroxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one | 2 - (E)-1-(5-bromo-2-hydroxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
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