MolName : (E)-3-(2-chloro-6-fluorophenyl)-1-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]prop-2-en-1-one |
MolecularFormula : C22H20N4O3ClF |
Smiles : O=C(/C=C/c(c(F)ccc1)c1Cl)N1CC(COc(cc2)ccc2-n2ncnc2)OCC1 |
InChI : InChI=1S/C22H20ClFN4O3/c23-20-2-1-3-21(24)19(20)8-9-22(29)27-10-11-30-18(12-27)13-31-17-6-4-16(5-7-17)28-15-25-14-26-28/h1-9,14-15,18H,10-13H2/t18-/m1/s1 |
InChIK : GFAPBWAISFTQIK-GOSISDBHSA-N |
TotalMolweight : 442.877 |
Molweight : 442.877 |
MonoisotopicMass : 442.120796 |
CLogP : 2.7584 |
CLogS : -4.186 |
H Acceptors : 7 |
TotalSurfaceArea : 329.86 |
Relative PSA : 0.19827 |
PolarSurfaceArea : 69.48 |
Druglikeness : 3.4664 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6129 |
Fragments : 1 |
Non HAtoms : 31 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
StereoCenters : 1 |
Rotatable Bond : 6 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 17 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
Amides : 1 |
Aromatic Nitrogens : 3 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |