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Sodium (S)-lactate
Sodium (S)-lactate ID: API-42647
CAS:867-56-1
Supplier:APIchem

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SMILES:[Na+].OC(C)C(=O)[O-]	ChemMol.com
FORMULA: C3H5NaO3
MASS: 112.0598
EXACT MASS: 112.0136383
INTERATOMIC DISTANCES

             Na   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
  Na   1    0.0000 
   O   2    3.4641     0.0000 
   O   3    1.0000     2.6458     0.0000 
   O   4    2.0000     2.0000     1.7320     0.0000 
   C   5    2.6457     1.0001     1.7320     1.7320     0.0000 
   C   6    2.9999     1.7321     2.0000     2.6457     1.0000     0.0000 
   C   7    1.7320     1.7321     1.0000     1.0000     1.0000     1.7320 
   H   8    2.6008     0.8744     1.8396     1.2346     0.6200     1.6200 
   H   9    3.5504     1.5201     2.5558     2.9083     1.1766     0.6200 
   H  10    3.3532     2.2901     2.3715     3.2380     1.6200     0.6200 
   H  11    2.4824     2.1115     1.4955     2.5121     1.1766     0.6200 
   H  12    4.0130     0.6200     3.1408     2.6200     1.4158     1.8397 

              C   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   H   8    0.8743     0.0000 
   H   9    2.1114     1.7346     0.0000 
   H  10    2.2901     2.2400     0.8768     0.0000 
   H  11    1.5200     1.7346     1.2400     0.8768     0.0000 
   H  12    2.2901     1.4674     1.4245     2.2901     2.3470     0.0000 




ATOMIC CHARGES
  Na   1    0.0000000000
   O   2    0.0000000000
   O   3   -0.5000000000
   O   4   -0.5000000000
   C   5    0.0000000000
   C   6    0.0000000000
   C   7    0.0000000000
   H   8    0.0000000000
   H   9    0.0000000000
   H  10    0.0000000000
   H  11    0.0000000000
   H  12    0.0000000000


BOND ANGLES
   5    2   12   C3   O3   HO    120.000
   2    5    6   O3   C3   C3    119.998
   2    5    7   O3   C3  Cac    120.001
   2    5    8   O3   C3   HC     60.002
   6    5    7   C3   C3  Cac    120.001
   6    5    8   C3   C3   HC    179.974
   7    5    8  Cac   C3   HC     59.999
   5    6    9   C3   C3   HC     90.000
   5    6   10   C3   C3   HC    179.974
   5    6   11   C3   C3   HC     90.000
   9    6   10   HC   C3   HC     90.000
   9    6   11   HC   C3   HC    179.974
  10    6   11   HC   C3   HC     90.000
   3    7    4 O.co2  Cac O.co2    120.001
   3    7    5 O.co2  Cac   C3    119.999
   4    7    5 O.co2  Cac   C3    120.001


TORSION ANGLES
  12    2    5    6      0.026
  12    2    5    7    179.974
  12    2    5    8    179.974
   2    5    6    9      0.026
   2    5    6   10    180.000
   2    5    6   11    179.974
   7    5    6    9    179.974
   7    5    6   10    180.000
   7    5    6   11      0.026
   8    5    6    9    180.000
   8    5    6   10    180.000
   8    5    6   11    180.000
   2    5    7    3    179.974
   2    5    7    4      0.026
   6    5    7    3      0.026
   6    5    7    4    179.974
   8    5    7    3    179.974
   8    5    7    4      0.026


CHIRAL ATOMS
   8    5    7    4      0.026