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C20H18N2O4ClF3 | Cheminformatics

(E)-1-[2-[(2-chloropyridin-3-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-[(2-chloropyridin-3-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(COc2cccnc2Cl)OCC1

InChI : InChI=1S/C20H18ClF3N2O4/c21-19-17(5-2-8-25-19)29-13-16-12-26(9-10-28-16)18(27)7-6-14-3-1-4-15(11-14)30-20(22,23)24/h1-8,11,16H,9-10,12-13H2/t16-/m1/s1

InChIK : YLEZAUDOJXWBDT-MRXNPFEDSA-N

TotalMolweight : 442.82

Molweight : 442.82

MonoisotopicMass : 442.090719

CLogP : 3.808

CLogS : -3.751

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 : 0.6

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


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