MolName : (E)-1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-3-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one |
MolecularFormula : C22H20NO6F3 |
Smiles : O=C(/C=C/c1cccc(OC(F)(F)F)c1)N1CC(COc(cc2)cc3c2OCO3)OCC1 |
InChI : InChI=1S/C22H20F3NO6/c23-22(24,25)32-17-3-1-2-15(10-17)4-7-21(27)26-8-9-28-18(12-26)13-29-16-5-6-19-20(11-16)31-14-30-19/h1-7,10-11,18H,8-9,12-14H2/t18-/m1/s1 |
InChIK : QCFSRWOCKLUMFK-GOSISDBHSA-N |
TotalMolweight : 451.396 |
Molweight : 451.396 |
MonoisotopicMass : 451.124273 |
CLogP : 4.2169 |
CLogS : -4.758 |
H Acceptors : 7 |
TotalSurfaceArea : 321.33 |
Relative PSA : 0.20723 |
PolarSurfaceArea : 66.46 |
Druglikeness : -5.0187 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.59375 |
Fragments : 1 |
Non HAtoms : 32 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
StereoCenters : 1 |
Rotatable Bond : 7 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 12 |
Symmetricatoms : 2 |
Amides : 1 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |