MolName : (E)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(3-bromophenyl)prop-2-en-1-one |
MolecularFormula : C18H14O3Br2 |
Smiles : O=C(/C=C/c1cc(Br)ccc1)c(cc1OCCCOc1c1)c1Br |
InChI : InChI=1S/C18H14Br2O3/c19-13-4-1-3-12(9-13)5-6-16(21)14-10-17-18(11-15(14)20)23-8-2-7-22-17/h1,3-6,9-11H,2,7-8H2 |
InChIK : YKDAAOZZVNEXSI-UHFFFAOYSA-N |
TotalMolweight : 438.114 |
Molweight : 438.114 |
MonoisotopicMass : 435.930967 |
CLogP : 5.075 |
CLogS : -5.96 |
H Acceptors : 3 |
TotalSurfaceArea : 262.31 |
Relative PSA : 0.12596 |
PolarSurfaceArea : 35.53 |
Druglikeness : -2.1836 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.56522 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 3 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 5 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |