MolName : (E)-1-[2-[(5-chloropyridin-2-yl)oxymethyl]morpholin-4-yl]-3-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one |
MolecularFormula : C20H18N2O4ClF3 |
Smiles : O=C(/C=C/c1cc(OC(F)(F)F)ccc1)N1CC(COc(cc2)ncc2Cl)OCC1 |
InChI : InChI=1S/C20H18ClF3N2O4/c21-15-5-6-18(25-11-15)29-13-17-12-26(8-9-28-17)19(27)7-4-14-2-1-3-16(10-14)30-20(22,23)24/h1-7,10-11,17H,8-9,12-13H2/t17-/m1/s1 |
InChIK : NTNGTFARMZTDFK-QGZVFWFLSA-N |
TotalMolweight : 442.82 |
Molweight : 442.82 |
MonoisotopicMass : 442.090719 |
CLogP : 4.062 |
CLogS : -4.513 |
H Acceptors : 6 |
TotalSurfaceArea : 315.25 |
Relative PSA : 0.18259 |
PolarSurfaceArea : 60.89 |
Druglikeness : -4.9398 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.63333 |
Fragments : 1 |
Non HAtoms : 30 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
StereoCenters : 1 |
Rotatable Bond : 7 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 9 |
Symmetricatoms : 2 |
Amides : 1 |
Aromatic Nitrogens : 1 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |