MolName : (E)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(4-chlorophenyl)prop-2-en-1-one |
MolecularFormula : C18H14O3BrCl |
Smiles : O=C(/C=C/c(cc1)ccc1Cl)c(cc1OCCCOc1c1)c1Br |
InChI : InChI=1S/C18H14BrClO3/c19-15-11-18-17(22-8-1-9-23-18)10-14(15)16(21)7-4-12-2-5-13(20)6-3-12/h2-7,10-11H,1,8-9H2 |
InChIK : BVOJLORPCRGAOE-UHFFFAOYSA-N |
TotalMolweight : 393.663 |
Molweight : 393.663 |
MonoisotopicMass : 391.981483 |
CLogP : 4.9558 |
CLogS : -5.862 |
H Acceptors : 3 |
TotalSurfaceArea : 259.1 |
Relative PSA : 0.12752 |
PolarSurfaceArea : 35.53 |
Druglikeness : -2.0697 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6087 |
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 |
Symmetricatoms : 2 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |