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C22H17N4O3F5 (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 | Chemryt

(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

Molecular Formula : C22H17N4O3F5 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : |

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

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