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C12H15NOS | Cheminformatics

(2Z)-2-(thiophen-3-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-ol

Molecular Formula : C12H15NOS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (2Z)-2-(thiophen-3-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-ol

MolecularFormula : C12H15NOS

Smiles : OC(C1CCN2CC1)/C2=C/c1cscc1

InChI : InChI=1S/C12H15NOS/c14-12-10-1-4-13(5-2-10)11(12)7-9-3-6-15-8-9/h3,6-8,10,12,14H,1-2,4-5H2/t12-/m0/s1

InChIK : HNBVTNPDDZRELH-LBPRGKRZSA-N

TotalMolweight : 221.323

Molweight : 221.323

MonoisotopicMass : 221.087434

CLogP : 2.046

CLogS : -2.518

H Acceptors : 2

H Donors : 1

TotalSurfaceArea : 163.6

Relative PSA : 0.22622

PolarSurfaceArea : 51.71

Druglikeness : 5.3136

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.53333

Fragments : 1

Non HAtoms : 15

NonCHAtoms : 3

Electronegative Atoms : 3

StereoCenters : 1

Rotatable Bond : 1

Rings Closures : 3

Small Rings : 4

Aromatic Rings : 1

Aromatic Atoms : 5

Sp3Atoms : 8

Symmetricatoms : 2

BasicNitrogens : 1

StereoCon : racemate

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