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C20H17N2O3ClF4 | Cheminformatics

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

Molecular Formula : C20H17N2O3ClF4 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

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

MolecularFormula : C20H17N2O3ClF4

Smiles : O=C(/C=C/c(cc1)c(C(F)(F)F)cc1F)N1CC(COc2cc(Cl)cnc2)OCC1

InChI : InChI=1S/C20H17ClF4N2O3/c21-14-7-16(10-26-9-14)30-12-17-11-27(5-6-29-17)19(28)4-2-13-1-3-15(22)8-18(13)20(23,24)25/h1-4,7-10,17H,5-6,11-12H2/t17-/m1/s1

InChIK : BXXRACJHFJPZEI-QGZVFWFLSA-N

TotalMolweight : 444.811

Molweight : 444.811

MonoisotopicMass : 444.086382

CLogP : 3.5607

CLogS : -4.057

H Acceptors : 5

TotalSurfaceArea : 311.6

Relative PSA : 0.15263

PolarSurfaceArea : 51.66

Druglikeness : -4.1298

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.56667

Fragments : 1

Non HAtoms : 30

NonCHAtoms : 10

Electronegative Atoms : 10

StereoCenters : 1

Rotatable Bond : 6

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 8

Symmetricatoms : 2

Amides : 1

Aromatic Nitrogens : 1

StereoCon : racemate

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


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