(E)-1-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
Molecular Formula : C17H13O3Br | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |(E)-1-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one is a drug-like molecule.
MolName : (E)-1-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one |
MolecularFormula : C17H13O3Br |
Smiles : O=C(/C=C/c(cc1)cc2c1OCCO2)c(cc1)ccc1Br |
InChI : InChI=1S/C17H13BrO3/c18-14-5-3-13(4-6-14)15(19)7-1-12-2-8-16-17(11-12)21-10-9-20-16/h1-8,11H,9-10H2 |
InChIK : BMXAHUJDURXUOE-UHFFFAOYSA-N |
TotalMolweight : 345.191 |
Molweight : 345.191 |
MonoisotopicMass : 344.004806 |
CLogP : 4.0078 |
CLogS : -4.856 |
H Acceptors : 3 |
TotalSurfaceArea : 229.92 |
Relative PSA : 0.1437 |
PolarSurfaceArea : 35.53 |
Druglikeness : -8.8075 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 3 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 4 |
Symmetricatoms : 2 |
StereoCon : |