MolName : (E)-3-(2,3,4,5,6-pentafluorophenyl)-1-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]prop-2-en-1-one |
MolecularFormula : C22H17N4O3F5 |
Smiles : O=C(/C=C/c(c(F)c(c(F)c1F)F)c1F)N1CC(COc(cc2)ccc2-n2ncnc2)OCC1 |
InChI : InChI=1S/C22H17F5N4O3/c23-18-16(19(24)21(26)22(27)20(18)25)5-6-17(32)30-7-8-33-15(9-30)10-34-14-3-1-13(2-4-14)31-12-28-11-29-31/h1-6,11-12,15H,7-10H2/t15-/m1/s1 |
InChIK : LDYXCGUBKXFESX-OAHLLOKOSA-N |
TotalMolweight : 480.392 |
Molweight : 480.392 |
MonoisotopicMass : 480.122081 |
CLogP : 2.5556 |
CLogS : -4.706 |
H Acceptors : 7 |
TotalSurfaceArea : 339.84 |
Relative PSA : 0.19244 |
PolarSurfaceArea : 69.48 |
Druglikeness : 3.4255 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : polyhalo aromatic ring |
Shape Index : 0.58824 |
Fragments : 1 |
Non HAtoms : 34 |
NonCHAtoms : 12 |
Electronegative Atoms : 12 |
StereoCenters : 1 |
Rotatable Bond : 6 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 17 |
Sp3Atoms : 7 |
Symmetricatoms : 6 |
Amides : 1 |
Aromatic Nitrogens : 3 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |