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C21H21N2O2F | Cheminformatics

[(2Z,3S)-2-[(2-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] N-phenylcarbamate

Molecular Formula : C21H21N2O2F | Mutagenic : none | Tumorigenic : none | Reproductive Effective : low |

MolName : [(2Z,3S)-2-[(2-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] N-phenylcarbamate

MolecularFormula : C21H21N2O2F

Smiles : O=C(Nc1ccccc1)O[C@@H](C1CCN2CC1)/C2=C/c(cccc1)c1F

InChI : InChI=1S/C21H21FN2O2/c22-18-9-5-4-6-16(18)14-19-20(15-10-12-24(19)13-11-15)26-21(25)23-17-7-2-1-3-8-17/h1-9,14-15,20H,10-13H2,(H,23,25)/t20-/m0/s1

InChIK : PKJFIIDWAYSGIP-FQEVSTJZSA-N

TotalMolweight : 352.408

Molweight : 352.408

MonoisotopicMass : 352.158706

CLogP : 4.2847

CLogS : -5.028

H Acceptors : 4

H Donors : 1

TotalSurfaceArea : 266.63

Relative PSA : 0.14271

PolarSurfaceArea : 41.57

Druglikeness : -4.7981

Mutagenic : none

Tumorigenic : none

Reproductive Effective : low

Irritant : none

Nasty Functions :

Shape Index : 0.53846

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 5

Electronegative Atoms : 5

StereoCenters : 1

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 5

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 8

Symmetricatoms : 4

Amides : 1

BasicNitrogens : 1

StereoCon : this enantiomer

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