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morpholine-3-carboxylic acid
morpholine-3-carboxylic acid ID: AN-13249
CAS:77873-76-8
Supplier:AN PharmaTech Co Ltd

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SMILES:O1CC(NCC1)C(=O)O	3340152
FORMULA: C5H9NO3
MASS: 131.1299
EXACT MASS: 131.0582432
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.0000     0.0000 
   O   3    3.4641     1.7321     0.0000 
   N   4    2.0000     2.6458     2.0000     0.0000 
   C   5    1.7320     1.7321     1.7320     1.0000     0.0000 
   C   6    1.0000     2.0000     2.6457     1.7320     1.0000     0.0000 
   C   7    1.7320     3.4641     2.9999     1.0000     1.7320     2.0000 
   C   8    1.0000     3.6055     3.6055     1.7320     2.0000     1.7320 
   C   9    2.6457     1.0001     1.0000     1.7320     1.0000     1.7320 
   H  10    2.5045     1.9294     1.0828     0.9341     0.8500     1.8500 
   H  11    1.0813     2.1943     3.1512     2.3451     1.5967     0.6200 
   H  12    1.5968     1.4332     2.4059     2.0295     1.0812     0.6200 
   H  13    2.3451     3.7221     2.9561     1.0813     2.0295     2.5068 
   H  14    2.0295     4.0761     3.5888     1.5968     2.3451     2.5068 
   H  15    2.6200     2.8292     1.7732     0.6200     1.4158     2.2901 
   H  16    1.5968     4.1713     4.0023     2.0295     2.5068     2.3451 
   H  17    1.0813     4.0024     4.1712     2.3451     2.5068     2.0295 
   H  18    3.6200     0.6200     1.8397     3.1408     2.2901     2.6200 

              C   7      C   8      C   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    2.6457     2.9999     0.0000 
   H  10    1.9293     2.5342     0.9341     0.0000 
   H  11    2.5068     2.0295     2.1828     2.4418     0.0000 
   H  12    2.5068     2.3451     1.4155     1.8462     0.7971     0.0000 
   H  13    0.6200     1.5967     2.8113     1.9624     3.0557     2.9499 
   H  14    0.6200     1.0812     3.2656     2.5308     2.9499     3.0556 
   H  15    1.4158     2.2901     1.8396     0.9071     2.9097     2.4959 
   H  16    1.0812     0.6200     3.4977     2.9195     2.6463     2.9532 
   H  17    1.5967     0.6200     3.4977     3.1140     2.1562     2.6463 
   H  18    4.0130     4.2100     1.4158     2.3324     2.7951     2.0484 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.7971     0.0000 
   H  15    1.2046     1.9203     0.0000 
   H  16    1.5278     0.7846     2.4959     0.0000 
   H  17    2.1652     1.5278     2.9097     0.7971     0.0000 
   H  18    4.2219     4.6305     3.2380     4.7658     4.6187     0.0000 




ATOMIC CHARGES
   O   1   -0.3764178965
   O   2   -0.4794752258
   O   3   -0.2491588290
   N   4   -0.3001062810
   C   5    0.1292808643
   C   6    0.0734198593
   C   7    0.0201601870
   C   8    0.0602378664
   C   9    0.3242043052
   H  10    0.0599430215
   H  11    0.0580793378
   H  12    0.0580793378
   H  13    0.0446681337
   H  14    0.0446681337
   H  15    0.1228413473
   H  16    0.0572357781
   H  17    0.0572357781
   H  18    0.2951042824


BOND ANGLES
   6    1    8   C3   O3   C3    119.999
   9    2   18   C2   O3   HO    120.000
   5    4    7   C3   N3   C3    119.999
   5    4   15   C3   N3   HC    120.001
   7    4   15   C3   N3   HC    120.001
   4    5    6   N3   C3   C3    120.001
   4    5    9   N3   C3   C2    119.999
   4    5   10   N3   C3   HC     59.999
   6    5    9   C3   C3   C2    120.001
   6    5   10   C3   C3   HC    179.974
   9    5   10   C2   C3   HC     59.999
   1    6    5   O3   C3   C3    120.001
   1    6   11   O3   C3   HC     80.004
   1    6   12   O3   C3   HC    160.002
   5    6   11   C3   C3   HC    159.996
   5    6   12   C3   C3   HC     79.997
  11    6   12   HC   C3   HC     79.999
   4    7    8   N3   C3   C3    120.001
   4    7   13   N3   C3   HC     80.004
   4    7   14   N3   C3   HC    160.002
   8    7   13   C3   C3   HC    159.996
   8    7   14   C3   C3   HC     79.997
  13    7   14   HC   C3   HC     79.999
   1    8    7   O3   C3   C3    120.001
   1    8   16   O3   C3   HC    160.002
   1    8   17   O3   C3   HC     80.004
   7    8   16   C3   C3   HC     79.997
   7    8   17   C3   C3   HC    159.996
  16    8   17   HC   C3   HC     79.999
   2    9    3   O3   C2   O2    119.998
   2    9    5   O3   C2   C3    120.001
   3    9    5   O2   C2   C3    120.001


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


CHIRAL ATOMS
  14    7    8   17      0.026