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C20H18N2O4ClF3 | Cheminformatics

(E)-1-[2-[(5-chloropyridin-2-yl)oxymethyl]morpholin-4-yl]-3-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one

Molecular Formula : C20H18N2O4ClF3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (E)-1-[2-[(5-chloropyridin-2-yl)oxymethyl]morpholin-4-yl]-3-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one

MolecularFormula : C20H18N2O4ClF3

Smiles : O=C(/C=C/c1cc(OC(F)(F)F)ccc1)N1CC(COc(cc2)ncc2Cl)OCC1

InChI : InChI=1S/C20H18ClF3N2O4/c21-15-5-6-18(25-11-15)29-13-17-12-26(8-9-28-17)19(27)7-4-14-2-1-3-16(10-14)30-20(22,23)24/h1-7,10-11,17H,8-9,12-13H2/t17-/m1/s1

InChIK : NTNGTFARMZTDFK-QGZVFWFLSA-N

TotalMolweight : 442.82

Molweight : 442.82

MonoisotopicMass : 442.090719

CLogP : 4.062

CLogS : -4.513

H Acceptors : 6

TotalSurfaceArea : 315.25

Relative PSA : 0.18259

PolarSurfaceArea : 60.89

Druglikeness : -4.9398

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.63333

Fragments : 1

Non HAtoms : 30

NonCHAtoms : 10

Electronegative Atoms : 10

StereoCenters : 1

Rotatable Bond : 7

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 9

Symmetricatoms : 2

Amides : 1

Aromatic Nitrogens : 1

StereoCon : racemate

Request More Details | (E)-1-[2-[(5-chloropyridin-2-yl)oxymethyl]morpholin-4-yl]-3-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one


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