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C21H18NO2F3 | Cheminformatics
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[(2Z)-2-[(2-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] 2,6-difluorobenzoate

Molecular Formula : C21H18NO2F3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : low |
[(2Z)-2-[(2-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] 2,6-difluorobenzoate is a drug-like molecule.

MolName : [(2Z)-2-[(2-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] 2,6-difluorobenzoate

MolecularFormula : C21H18NO2F3

Smiles : O=C(c(c(F)ccc1)c1F)OC(C1CCN2CC1)/C2=C/c(cccc1)c1F

InChI : InChI=1S/C21H18F3NO2/c22-15-5-2-1-4-14(15)12-18-20(13-8-10-25(18)11-9-13)27-21(26)19-16(23)6-3-7-17(19)24/h1-7,12-13,20H,8-11H2/b18-12-/t20-/m0/s1

InChIK : DHAFCWOUKLTHHJ-SQWSFHKJSA-N

TotalMolweight : 373.373

Molweight : 373.373

MonoisotopicMass : 373.128963

CLogP : 4.4924

CLogS : -5.14

H Acceptors : 3

TotalSurfaceArea : 267.87

Relative PSA : 0.099265

PolarSurfaceArea : 29.54

Druglikeness : 3.3946

Mutagenic : none

Tumorigenic : none

Reproductive Effective : low

Irritant : high

Nasty Functions :

Shape Index : 0.48148

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 6

Electronegative Atoms : 6

StereoCenters : 1

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 5

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 8

Symmetricatoms : 5

BasicNitrogens : 1

StereoCon : racemate

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1 - [(2Z)-2-[(2-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] 2,6-difluorobenzoate
2 - [(2Z)-2-[(2-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] 2,6-difluorobenzoate
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