MolName : (E)-1-(3,5-dichloro-2-phenylmethoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one |
MolecularFormula : C24H18O4Cl2 |
Smiles : O=C(/C=C/c(cc1)cc2c1OCCO2)c1cc(Cl)cc(Cl)c1OCc1ccccc1 |
InChI : InChI=1S/C24H18Cl2O4/c25-18-13-19(24(20(26)14-18)30-15-17-4-2-1-3-5-17)21(27)8-6-16-7-9-22-23(12-16)29-11-10-28-22/h1-9,12-14H,10-11,15H2 |
InChIK : KBRDSYJNSDGBBE-UHFFFAOYSA-N |
TotalMolweight : 441.309 |
Molweight : 441.309 |
MonoisotopicMass : 440.058214 |
CLogP : 5.8427 |
CLogS : -6.835 |
H Acceptors : 4 |
TotalSurfaceArea : 325.65 |
Relative PSA : 0.13217 |
PolarSurfaceArea : 44.76 |
Druglikeness : -6.9139 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.56667 |
Fragments : 1 |
Non HAtoms : 30 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 6 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |