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L-Alanine methyl ester hydrochloride
L-Alanine methyl ester hydrochloride ID: API-45842
CAS:2491-20-5
Supplier:APIchem

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SMILES:O(C(=O)[C@@H]([NH3+])C)C	ChemMol.com
FORMULA: C4H10NO2+
MASS: 104.1277
EXACT MASS: 104.0711536
TOTAL CHARGE: 1
INTERATOMIC DISTANCES

              O   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   N   3    2.6458     2.0000     0.0000 
   C   4    1.7320     1.7320     1.0001     0.0000 
   C   5    2.0000     2.6457     1.7321     1.0000     0.0000 
   C   6    1.0000     1.0000     1.7321     1.0000     1.7320     0.0000 
   C   7    1.0000     2.0000     3.4641     2.6457     2.9999     1.7320 
   H   8    1.8396     1.2346     0.8744     0.6200     1.6200     0.8743 
   H   9    3.2380     2.3716     0.6200     1.6200     2.2901     2.2901 
   H  10    2.9083     2.5558     0.6200     1.1767     1.5201     2.1115 
   H  11    2.5121     1.4956     0.6200     1.1766     2.1114     1.5201 
   H  12    1.4955     2.5121     2.1115     1.1766     0.6200     1.5200 
   H  13    2.3715     3.2380     2.2901     1.6200     0.6200     2.2901 
   H  14    2.5558     2.9083     1.5201     1.1766     0.6200     2.1114 
   H  15    1.1766     1.4955     3.1995     2.5120     3.0633     1.5200 
   H  16    1.6200     2.3716     4.0131     3.2380     3.6200     2.2901 
   H  17    1.1766     2.5557     3.8121     2.9082     3.0633     2.1114 

              C   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   H   8    2.6008     0.0000 
   H   9    4.0130     1.4158     0.0000 
   H  10    3.8121     1.3471     0.8768     0.0000 
   H  11    3.1995     0.6950     0.8768     1.2399     0.0000 
   H  12    2.4824     1.7346     2.7145     2.0380     2.3521     0.0000 
   H  13    3.3532     2.2400     2.8059     1.9722     2.7145     0.8768 
   H  14    3.5504     1.7346     1.9721     1.1121     2.0379     1.2400 
   H  15    0.6200     2.3257     3.6980     3.6267     2.8441     2.6327 
   H  16    0.6201     3.1408     4.5380     4.3935     3.6981     3.0986 
   H  17    0.6200     2.9813     4.3934     4.0841     3.6267     2.4824 

              H  13      H  14      H  15      H  16      H  17
              -------------------------------------------------------
   H  13    0.0000 
   H  14    0.8768     0.0000 
   H  15    3.5063     3.5504     0.0000 
   H  16    3.9665     4.1685     0.8769     0.0000 
   H  17    3.3110     3.6571     1.2399     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4640283672
   O   2   -0.2444368862
   N   3    0.2285586255
   C   4    0.0714382327
   C   5   -0.0111715366
   C   6    0.3553702519
   C   7    0.0818606100
   H   8    0.0965283482
   H   9    0.2002332360
   H  10    0.2002332360
   H  11    0.2002332360
   H  12    0.0289702065
   H  13    0.0289702065
   H  14    0.0289702065
   H  15    0.0660901315
   H  16    0.0660901315
   H  17    0.0660901315


BOND ANGLES
   6    1    7   C2   O3   C3    119.999
   4    3    9   C3  N3+   HC    179.974
   4    3   10   C3  N3+   HC     90.004
   4    3   11   C3  N3+   HC     89.996
   9    3   10   HC  N3+   HC     90.000
   9    3   11   HC  N3+   HC     90.000
  10    3   11   HC  N3+   HC    179.974
   3    4    5  N3+   C3   C3    119.998
   3    4    6  N3+   C3   C2    120.001
   3    4    8  N3+   C3   HC     60.002
   5    4    6   C3   C3   C2    120.001
   5    4    8   C3   C3   HC    179.974
   6    4    8   C2   C3   HC     59.999
   4    5   12   C3   C3   HC     90.000
   4    5   13   C3   C3   HC    179.974
   4    5   14   C3   C3   HC     90.000
  12    5   13   HC   C3   HC     90.000
  12    5   14   HC   C3   HC    179.974
  13    5   14   HC   C3   HC     90.000
   1    6    2   O3   C2   O2    120.001
   1    6    4   O3   C2   C3    119.999
   2    6    4   O2   C2   C3    120.001
   1    7   15   O3   C3   HC     89.999
   1    7   16   O3   C3   HC    179.974
   1    7   17   O3   C3   HC     90.001
  15    7   16   HC   C3   HC     90.005
  15    7   17   HC   C3   HC    179.974
  16    7   17   HC   C3   HC     89.995


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


CHIRAL ATOMS
   8    4    6    2      0.026