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(3aS,7aR)-octahydro-1H-isoindole OR cis-hexahydroisoindoline
(3aS,7aR)-octahydro-1H-isoindole OR cis-hexahydroisoindoline ID: B184425
CAS:21850-12-4
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:N1C[C@H]2[C@@H](C1)CCCC2	
FORMULA: C8H15N
MASS: 125.2114
EXACT MASS: 125.1204495
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.2096     0.0000 
   C   3    1.2083     0.7458     0.0000 
   C   4    0.7460     0.7485     1.2076     0.0000 
   C   5    0.7493     1.2143     0.7510     1.2125     0.0000 
   C   6    1.9500     1.2993     0.7525     1.9210     1.3698     0.0000 
   C   7    1.9500     0.7504     1.2956     1.3703     1.9239     1.5000 
   C   8    2.4710     1.2917     1.4936     2.0168     2.2343     1.2988 
   C   9    2.4697     1.4915     1.2917     2.2288     2.0182     0.7454 
   H  10    1.6088     1.4958     0.7500     1.8680     0.8811     0.7447 
   H  11    1.6118     0.7500     1.4958     0.8859     1.8756     1.9831 

              C   7      C   8      C   9      H  10      H  11
              -------------------------------------------------------
   C   7    0.0000 
   C   8    0.7411     0.0000 
   C   9    1.2915     0.7500     0.0000 
   H  10    1.9791     1.9768     1.4900     0.0000 
   H  11    0.7468     1.4879     1.9736     2.2458     0.0000 



ATOMIC CHARGES
   N   1   -0.2187079269
   C   2   -0.0049593052
   C   3   -0.0049593052
   C   4    0.0844282576
   C   5    0.0844282576
   C   6   -0.0028010852
   C   7   -0.0028010852
   C   8   -0.0002823495
   C   9   -0.0002823495
   H  10    0.0329684458
   H  11    0.0329684458


BOND ANGLES
   4    1    5   C3   N3   C3    108.367
   4    2    7   C3   C3   C3    132.186
   4    2   11   C3   C3   HC     72.489
   3    2    4   C3   C3   C3    107.832
   7    2   11   C3   C3   HC     59.698
   3    2    7   C3   C3   C3    119.982
   3    2   11   C3   C3   HC    179.679
   5    3    6   C3   C3   C3    131.306
   5    3   10   C3   C3   HC     71.886
   2    3    5   C3   C3   C3    108.435
   6    3   10   C3   C3   HC     59.421
   2    3    6   C3   C3   C3    120.259
   2    3   10   C3   C3   HC    179.679
   1    4    2   N3   C3   C3    108.076
   1    5    3   N3   C3   C3    107.289
   3    6    9   C3   C3   C3    119.161
   2    7    8   C3   C3   C3    119.997
   7    8    9   C3   C3   C3    120.021
   6    9    8   C3   C3   C3    120.580


TORSION ANGLES
   7    2    4    1    179.974
  11    2    4    1    179.974
   3    2    4    1      0.026
   6    3    5    1    179.974
  10    3    5    1    179.974
   2    3    5    1      0.026
   2    4    1    5      0.026
   3    5    1    4      0.026
   9    6    3    5    179.974
   9    6    3   10    179.974
   9    6    3    2      0.026
   8    7    2    4    179.974
   8    7    2   11    179.974
   8    7    2    3      0.026
   9    8    7    2      0.026
   8    9    6    3      0.026
   5    3    2    4      0.026
   5    3    2    7    179.974
   5    3    2   11    179.974
   6    3    2    4    179.974
   6    3    2    7      0.026
   6    3    2   11      0.026
  10    3    2    4    179.974
  10    3    2    7      0.026
  10    3    2   11      0.026
   6    9    8    7      0.026


CHIRAL ATOMS
   6    9    8    7      0.026
   6    9    8    7      0.026