MolName : (E)-1-[2-[(2-chloropyridin-3-yl)oxymethyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one |
MolecularFormula : C20H17N2O3ClF4 |
Smiles : O=C(/C=C/c(cc1)c(C(F)(F)F)cc1F)N1CC(COc2cccnc2Cl)OCC1 |
InChI : InChI=1S/C20H17ClF4N2O3/c21-19-17(2-1-7-26-19)30-12-15-11-27(8-9-29-15)18(28)6-4-13-3-5-14(22)10-16(13)20(23,24)25/h1-7,10,15H,8-9,11-12H2/t15-/m1/s1 |
InChIK : AWZYQRNFBZNDFY-OAHLLOKOSA-N |
TotalMolweight : 444.811 |
Molweight : 444.811 |
MonoisotopicMass : 444.086382 |
CLogP : 3.6581 |
CLogS : -3.82 |
H Acceptors : 5 |
TotalSurfaceArea : 311.6 |
Relative PSA : 0.15263 |
PolarSurfaceArea : 51.66 |
Druglikeness : -4.1298 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.56667 |
Fragments : 1 |
Non HAtoms : 30 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
StereoCenters : 1 |
Rotatable Bond : 6 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 8 |
Symmetricatoms : 2 |
Amides : 1 |
Aromatic Nitrogens : 1 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |