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C22H20N3O3F3 | Cheminformatics

(E)-3-(1H-indol-3-yl)-1-[2-[[5-(trifluoromethyl)pyridin-2-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one

Molecular Formula : C22H20N3O3F3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (E)-3-(1H-indol-3-yl)-1-[2-[[5-(trifluoromethyl)pyridin-2-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one

MolecularFormula : C22H20N3O3F3

Smiles : O=C(/C=C/c1c[nH]c2c1cccc2)N1CC(COc2ncc(C(F)(F)F)cc2)OCC1

InChI : InChI=1S/C22H20F3N3O3/c23-22(24,25)16-6-7-20(27-12-16)31-14-17-13-28(9-10-30-17)21(29)8-5-15-11-26-19-4-2-1-3-18(15)19/h1-8,11-12,17,26H,9-10,13-14H2/t17-/m1/s1

InChIK : FJHDJZUNTAXTDK-QGZVFWFLSA-N

TotalMolweight : 431.413

Molweight : 431.413

MonoisotopicMass : 431.145676

CLogP : 3.2447

CLogS : -4.057

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 314

Relative PSA : 0.19602

PolarSurfaceArea : 67.45

Druglikeness : -3.9373

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 : 15

Sp3Atoms : 8

Symmetricatoms : 2

Amides : 1

Aromatic Nitrogens : 2

StereoCon : racemate

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