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C16H19NO2 | Cheminformatics

1-azabicyclo[2.2.2]octan-3-yl (E)-3-phenylprop-2-enoate

Molecular Formula : C16H19NO2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : 1-azabicyclo[2.2.2]octan-3-yl (E)-3-phenylprop-2-enoate

MolecularFormula : C16H19NO2

Smiles : O=C(/C=C/c1ccccc1)OC1C(CC2)CCN2C1

InChI : InChI=1S/C16H19NO2/c18-16(7-6-13-4-2-1-3-5-13)19-15-12-17-10-8-14(15)9-11-17/h1-7,14-15H,8-12H2/t15-/m0/s1

InChIK : MZZMVEVGUPIFKI-HNNXBMFYSA-N

TotalMolweight : 257.332

Molweight : 257.332

MonoisotopicMass : 257.141579

CLogP : 2.5352

CLogS : -2.59

H Acceptors : 3

TotalSurfaceArea : 204.61

Relative PSA : 0.12995

PolarSurfaceArea : 29.54

Druglikeness : 2.7912

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : high

Nasty Functions :

Shape Index : 0.63158

Fragments : 1

Non HAtoms : 19

NonCHAtoms : 3

Electronegative Atoms : 3

StereoCenters : 1

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 4

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 9

Symmetricatoms : 4

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon : racemate

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