MolName : (E)-1-morpholin-4-yl-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-en-1-one |
MolecularFormula : C21H20NO3F3 |
Smiles : O=C(/C=C/c1cccc(OCc2ccc(C(F)(F)F)cc2)c1)N1CCOCC1 |
InChI : InChI=1S/C21H20F3NO3/c22-21(23,24)18-7-4-17(5-8-18)15-28-19-3-1-2-16(14-19)6-9-20(26)25-10-12-27-13-11-25/h1-9,14H,10-13,15H2 |
InChIK : XNIHQTQMUHTDQQ-UHFFFAOYSA-N |
TotalMolweight : 391.388 |
Molweight : 391.388 |
MonoisotopicMass : 391.139528 |
CLogP : 3.8595 |
CLogS : -3.815 |
H Acceptors : 4 |
TotalSurfaceArea : 292.33 |
Relative PSA : 0.12517 |
PolarSurfaceArea : 38.77 |
Druglikeness : -5.5932 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.64286 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 6 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 8 |
Symmetricatoms : 6 |
Amides : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |