MolName : (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-phenylmethoxyphenyl)prop-2-en-1-one |
MolecularFormula : C25H22O4 |
Smiles : O=C(/C=C/c(cc1)cc2c1OCCCO2)c(cccc1)c1OCc1ccccc1 |
InChI : InChI=1S/C25H22O4/c26-22(13-11-19-12-14-24-25(17-19)28-16-6-15-27-24)21-9-4-5-10-23(21)29-18-20-7-2-1-3-8-20/h1-5,7-14,17H,6,15-16,18H2 |
InChIK : HHGJLRQHFMPWJB-UHFFFAOYSA-N |
TotalMolweight : 386.446 |
Molweight : 386.446 |
MonoisotopicMass : 386.15181 |
CLogP : 4.9727 |
CLogS : -5.633 |
H Acceptors : 4 |
TotalSurfaceArea : 308.57 |
Relative PSA : 0.13948 |
PolarSurfaceArea : 44.76 |
Druglikeness : -0.39359 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58621 |
Fragments : 1 |
Non HAtoms : 29 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 6 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |