MolName : (E)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2,4-dichlorophenyl)prop-2-en-1-one |
MolecularFormula : C18H13O3BrCl2 |
Smiles : O=C(/C=C/c(ccc(Cl)c1)c1Cl)c(cc1OCCCOc1c1)c1Br |
InChI : InChI=1S/C18H13BrCl2O3/c19-14-10-18-17(23-6-1-7-24-18)9-13(14)16(22)5-3-11-2-4-12(20)8-15(11)21/h2-5,8-10H,1,6-7H2 |
InChIK : DWQUIVWMJGKCCP-UHFFFAOYSA-N |
TotalMolweight : 428.108 |
Molweight : 428.108 |
MonoisotopicMass : 425.94251 |
CLogP : 5.5618 |
CLogS : -6.598 |
H Acceptors : 3 |
TotalSurfaceArea : 274.52 |
Relative PSA : 0.12036 |
PolarSurfaceArea : 35.53 |
Druglikeness : -2.0697 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58333 |
Fragments : 1 |
Non HAtoms : 24 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
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 |