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C23H21N4O4F3 | Cheminformatics

(E)-1-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]-3-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one

Molecular Formula : C23H21N4O4F3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (E)-1-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]-3-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one

MolecularFormula : C23H21N4O4F3

Smiles : O=C(/C=C/c1cccc(OC(F)(F)F)c1)N1CC(COc(cc2)ccc2-n2ncnc2)OCC1

InChI : InChI=1S/C23H21F3N4O4/c24-23(25,26)34-20-3-1-2-17(12-20)4-9-22(31)29-10-11-32-21(13-29)14-33-19-7-5-18(6-8-19)30-16-27-15-28-30/h1-9,12,15-16,21H,10-11,13-14H2/t21-/m1/s1

InChIK : HSOUFXFBEBNESC-OAQYLSRUSA-N

TotalMolweight : 474.438

Molweight : 474.438

MonoisotopicMass : 474.15149

CLogP : 3.1506

CLogS : -4.159

H Acceptors : 8

TotalSurfaceArea : 347.55

Relative PSA : 0.21695

PolarSurfaceArea : 78.71

Druglikeness : -3.2345

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.61765

Fragments : 1

Non HAtoms : 34

NonCHAtoms : 11

Electronegative Atoms : 11

StereoCenters : 1

Rotatable Bond : 8

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 9

Symmetricatoms : 4

Amides : 1

Aromatic Nitrogens : 3

StereoCon : racemate

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