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C21H16NO5F5 (E)-1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one | Chemryt

(E)-1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one

Molecular Formula : C21H16NO5F5 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : |

MolName : (E)-1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one

MolecularFormula : C21H16NO5F5

Smiles : O=C(/C=C/c(c(F)c(c(F)c1F)F)c1F)N1CC(COc(cc2)cc3c2OCO3)OCC1

InChI : InChI=1S/C21H16F5NO5/c22-17-13(18(23)20(25)21(26)19(17)24)2-4-16(28)27-5-6-29-12(8-27)9-30-11-1-3-14-15(7-11)32-10-31-14/h1-4,7,12H,5-6,8-10H2/t12-/m1/s1

InChIK : ZMNGCFYHUPCXNA-GFCCVEGCSA-N

TotalMolweight : 457.35

Molweight : 457.35

MonoisotopicMass : 457.094864

CLogP : 3.6219

CLogS : -5.305

H Acceptors : 6

TotalSurfaceArea : 313.62

Relative PSA : 0.18044

PolarSurfaceArea : 57.23

Druglikeness : 1.6413

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : polyhalo aromatic ring

Shape Index : 0.5625

Fragments : 1

Non HAtoms : 32

NonCHAtoms : 11

Electronegative Atoms : 11

StereoCenters : 1

Rotatable Bond : 5

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 10

Symmetricatoms : 4

Amides : 1

StereoCon : racemate

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