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2-morpholin-3-ylacetic acid
2-morpholin-3-ylacetic acid ID: AN-35623
CAS:86236-84-2
Supplier:AN PharmaTech Co Ltd

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SMILES:O1CC(NCC1)CC(=O)O	11423664
FORMULA: C6H11NO3
MASS: 145.1564
EXACT MASS: 145.0738932
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.0000     0.0000 
   O   3    2.6457     1.7321     0.0000 
   N   4    2.0000     3.4641     2.9999     0.0000 
   C   5    1.7320     2.6458     2.0000     1.0000     0.0000 
   C   6    1.0000     3.0000     1.7320     1.7320     1.0000     0.0000 
   C   7    1.7321     4.3590     3.6055     1.0001     1.7321     2.0000 
   C   8    2.6457     1.7321     1.7320     1.7320     1.0000     1.7320 
   C   9    1.0001     4.5826     3.4641     1.7321     2.0000     1.7321 
   C  10    2.9999     1.0001     1.0000     2.6457     1.7320     2.0000 
   H  11    2.5045     2.6216     2.5342     0.9341     0.8500     1.8500 
   H  12    1.0812     3.1671     1.6278     2.3451     1.5967     0.6200 
   H  13    1.5968     2.4267     1.1266     2.0295     1.0812     0.6200 
   H  14    2.6200     3.5191     3.3532     0.6200     1.4158     2.2901 
   H  15    2.3451     4.5430     4.0023     1.0813     2.0295     2.5068 
   H  16    2.0295     4.9779     4.1712     1.5968     2.3451     2.5068 
   H  17    3.2657     1.4157     2.0296     2.1828     1.5967     2.3451 
   H  18    2.8114     2.1829     2.3451     1.4156     1.0813     2.0296 
   H  19    1.5968     5.1331     4.0760     2.0295     2.5068     2.3451 
   H  20    1.0813     4.9969     3.7220     2.3451     2.5068     2.0295 
   H  21    4.3433     0.6200     1.8397     4.0130     3.1408     3.3533 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6458     0.0000 
   C   9    1.0000     3.0000     0.0000 
   C  10    3.4641     1.0000     3.6055     0.0000 
   H  11    1.9294     0.9341     2.5343     1.9293     0.0000 
   H  12    2.5068     2.1829     2.0295     2.1943     2.4418     0.0000 
   H  13    2.5069     1.4155     2.3452     1.4331     1.8462     0.7971 
   H  14    1.4158     1.8396     2.2901     2.8291     0.9071     2.9097 
   H  15    0.6200     2.8113     1.5967     3.7220     1.9624     3.0556 
   H  16    0.6199     3.2656     1.0812     4.0760     2.5308     2.9498 
   H  17    3.1512     0.6200     3.5889     1.0813     1.2707     2.7657 
   H  18    2.4060     0.6200     2.9562     1.5967     0.4839     2.5703 
   H  19    1.0812     3.4977     0.6199     4.1712     2.9195     2.6462 
   H  20    1.5967     3.4977     0.6200     4.0023     3.1140     2.1561 
   H  21    4.8708     2.2901     5.0105     1.4158     3.2037     3.4185 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.4959     0.0000 
   H  15    2.9499     1.2046     0.0000 
   H  16    3.0556     1.9203     0.7971     0.0000 
   H  17    1.9785     2.1354     3.2325     3.7661     0.0000 
   H  18    1.8728     1.3414     2.4433     3.0115     0.7970     0.0000 
   H  19    2.9532     2.4959     1.5278     0.7846     4.0618     3.3739 
   H  20    2.6463     2.9097     2.1652     1.5278     4.1032     3.5153 
   H  21    2.7466     4.1077     5.0943     5.4857     2.0285     2.7806 

              H  19      H  20      H  21
              ---------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    5.5835     5.3795     0.0000 



ATOMIC CHARGES
   O   1   -0.3769642988
   O   2   -0.4805737691
   O   3   -0.2509622568
   N   4   -0.3084395793
   C   5    0.0411511575
   C   6    0.0635639832
   C   7    0.0197005045
   C   8    0.0622409312
   C   9    0.0602089256
   C  10    0.3062704700
   H  11    0.0488146386
   H  12    0.0575340516
   H  13    0.0575340516
   H  14    0.1223675231
   H  15    0.0446568046
   H  16    0.0446568046
   H  17    0.0393586588
   H  18    0.0393586588
   H  19    0.0572354611
   H  20    0.0572354611
   H  21    0.2950518178


BOND ANGLES
   6    1    9   C3   O3   C3    120.001
  10    2   21   C2   O3   HO    120.000
   5    4    7   C3   N3   C3    120.001
   5    4   14   C3   N3   HC    120.001
   7    4   14   C3   N3   HC    119.998
   4    5    6   N3   C3   C3    120.001
   4    5    8   N3   C3   C3    119.999
   4    5   11   N3   C3   HC     59.999
   6    5    8   C3   C3   C3    120.001
   6    5   11   C3   C3   HC    179.974
   8    5   11   C3   C3   HC     59.999
   1    6    5   O3   C3   C3    120.001
   1    6   12   O3   C3   HC     79.995
   1    6   13   O3   C3   HC    160.002
   5    6   12   C3   C3   HC    160.004
   5    6   13   C3   C3   HC     79.997
  12    6   13   HC   C3   HC     80.007
   4    7    9   N3   C3   C3    119.998
   4    7   15   N3   C3   HC     79.998
   4    7   16   N3   C3   HC    160.007
   9    7   15   C3   C3   HC    160.004
   9    7   16   C3   C3   HC     79.995
  15    7   16   HC   C3   HC     80.009
   5    8   10   C3   C3   C2    119.999
   5    8   17   C3   C3   HC    159.996
   5    8   18   C3   C3   HC     80.006
  10    8   17   C2   C3   HC     80.006
  10    8   18   C2   C3   HC    159.996
  17    8   18   HC   C3   HC     79.990
   1    9    7   O3   C3   C3    119.998
   1    9   19   O3   C3   HC    160.007
   1    9   20   O3   C3   HC     79.998
   7    9   19   C3   C3   HC     79.995
   7    9   20   C3   C3   HC    160.004
  19    9   20   HC   C3   HC     80.009
   2   10    3   O3   C2   O2    119.998
   2   10    8   O3   C2   C3    120.001
   3   10    8   O2   C2   C3    120.001


TORSION ANGLES
   9    1    6    5      0.026
   9    1    6   12    179.974
   9    1    6   13    179.974
   6    1    9    7      0.026
   6    1    9   19    179.974
   6    1    9   20    179.974
  21    2   10    3      0.026
  21    2   10    8    179.974
   7    4    5    6      0.026
   7    4    5    8    179.974
   7    4    5   11    179.974
  14    4    5    6    179.974
  14    4    5    8      0.026
  14    4    5   11      0.026
   5    4    7    9      0.026
   5    4    7   15    179.974
   5    4    7   16    179.974
  14    4    7    9    179.974
  14    4    7   15      0.026
  14    4    7   16      0.026
   4    5    6    1      0.026
   4    5    6   12    179.974
   4    5    6   13    179.974
   8    5    6    1    179.974
   8    5    6   12      0.026
   8    5    6   13      0.026
  11    5    6    1    180.000
  11    5    6   12    180.000
  11    5    6   13    180.000
   4    5    8   10    179.974
   4    5    8   17      0.026
   4    5    8   18      0.026
   6    5    8   10      0.026
   6    5    8   17    179.974
   6    5    8   18    179.974
  11    5    8   10    179.974
  11    5    8   17      0.026
  11    5    8   18      0.026
   4    7    9    1      0.026
   4    7    9   19    179.974
   4    7    9   20    179.974
  15    7    9    1    179.974
  15    7    9   19      0.026
  15    7    9   20      0.026
  16    7    9    1    179.974
  16    7    9   19      0.026
  16    7    9   20      0.026
   5    8   10    2    179.974
   5    8   10    3      0.026
  17    8   10    2      0.026
  17    8   10    3    179.974
  18    8   10    2      0.026
  18    8   10    3    179.974


CHIRAL ATOMS
  18    8   10    3    179.974