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2-(2-Amino-1-hydroxy-ethyl)-benzoic acid methyl ester 1HCl salt
2-(2-Amino-1-hydroxy-ethyl)-benzoic acid methyl ester 1HCl salt ID: B204066
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1cccc(c1C(=O)OC)C(CN)O	
FORMULA: C10H13NO3
MASS: 195.2151
EXACT MASS: 195.0895433
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.5220     0.0000 
   C   3    0.9042     0.5221     0.0000 
   C   4    1.0441     0.9042     0.5221     0.0000 
   C   5    0.9042     1.0441     0.9042     0.5220     0.0000 
   C   6    0.5220     0.9041     1.0441     0.9041     0.5220     0.0000 
   C   7    1.3794     1.5643     1.3795     0.9026     0.5202     0.9026 
   C   8    1.8053     1.8793     1.5635     1.0414     0.9011     1.3781 
   N   9    2.2707     2.3875     2.0837     1.5616     1.3764     1.8037 
   O  10    1.5634     1.8792     1.8053     1.3781     0.9011     1.0414 
   C  11    0.9042     1.3812     1.5662     1.3812     0.9042     0.5221 
   O  12    1.4551     1.8763     1.9372     1.6065     1.0852     0.9725 
   O  13    1.0858     1.6072     1.9373     1.8757     1.4540     0.9718 
   C  14    0.9063     1.3832     1.5681     1.3827     0.9055     0.5240 

              C   7      C   8      N   9      O  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.5203     0.0000 
   N   9    0.9011     0.5202     0.0000 
   O  10    0.5203     0.9011     1.0405     0.0000 
   C  11    1.0432     1.5635     1.8780     0.9026     0.0000 
   O  12    0.9078     1.3667     1.5252     0.4882     0.6000     0.0000 
   O  13    1.6413     2.1616     2.4626     1.4517     0.5981     1.0366 
   C  14    1.0434     1.5637     1.8778     0.9018     0.0021     0.5983 

              O  13      C  14
              ----------------------
   O  13    0.0000 
   C  14    0.5979     0.0000 



ATOMIC CHARGES
   C   1    0.0061983913
   C   2    0.0001908737
   C   3   -0.0002390221
   C   4   -0.0015845206
   C   5    0.0154228226
   C   6    0.0740936028
   C   7    0.1933828238
   C   8    0.1466262030
   N   9   -0.1282187384
   O  10   -0.2166768544
   C  11    0.3410900548
   O  12   -0.2449026490
   O  13   -0.4413334280
   C  14    0.2559504406


BOND ANGLES
   2    1    6  Car  Car  Car    119.998
   1    2    3  Car  Car  Car    120.008
   2    3    4  Car  Car  Car    119.985
   3    4    5  Car  Car  Car    120.008
   4    5    6  Car  Car  Car    119.998
   4    5    7  Car  Car   C3    120.000
   6    5    7  Car  Car   C3    120.002
   1    6    5  Car  Car  Car    120.004
   5    6   11  Car  Car   C2    119.998
   1    6   11  Car  Car   C2    119.998
   5    7    8  Car   C3   C3    120.005
   5    7   10  Car   C3   O3    120.000
   8    7   10   C3   C3   O3    119.995
   7    8    9   C3   C3   N3    120.005
   6   11   12  Car   C2   O2    120.001
   6   11   13  Car   C2   O3    120.192
  12   11   13   O2   C2   O3    119.808
  11   13   14   C2   O3   C3      0.196


TORSION ANGLES
   2    3    4    5      0.026
   3    4    5    6      0.026
   3    4    5    7    179.974
   4    5    6    1      0.026
   4    5    6   11    179.974
   7    5    6    1    179.974
   7    5    6   11      0.026
   5    6    1    2      0.026
  11    6    1    2    179.974
   4    5    7    8      0.026
   4    5    7   10    179.974
   6    5    7    8    179.974
   6    5    7   10      0.026
   5    7    8    9    179.974
  10    7    8    9      0.026
   5    6   11   12      0.026
   5    6   11   13    179.974
   1    6   11   12    179.974
   1    6   11   13      0.026
   6   11   13   14    179.974
  12   11   13   14      0.026
   6    1    2    3      0.026
   1    2    3    4      0.026


CHIRAL ATOMS
   1    2    3    4      0.026