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Products Information

discontinued
discontinued ID: B184491
CAS:discontinued
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:n1([C@H]2C([C@H]([C@H](O2)CO)O)Cl)c(=O)[nH]c(=O)cc1	
FORMULA: C9H11ClN2O5
MASS: 262.6470
EXACT MASS: 262.0356491
INTERATOMIC DISTANCES

              N   1      C   2      C   3      N   4      C   5      O   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.1511     0.0000 
   C   3    0.5809     1.5142     0.0000 
   N   4    1.0150     2.0825     0.5875     0.0000 
   C   5    1.7357     0.5878     2.0550     2.6358     0.0000 
   O   6    1.0470     0.5927     1.1732     1.7599     0.9541     0.0000 
   C   7    0.5881     1.5499     1.0083     1.1670     2.1293     1.5951 
   C   8    1.9560     0.9487     2.1244     2.7094     0.5816     0.9536 
   C   9    1.6285     0.9523     1.6619     2.2299     0.9486     0.5893 
   C  10    1.0191     2.1086     1.1670     1.0083     2.6942     2.0652 
   C  11    1.1750     2.3255     1.0114     0.5789     2.9081     2.1291 
   O  12    1.0125     1.4996     0.5917     1.0212     1.9324     0.9783 
   O  13    1.7583     2.9087     1.5456     1.0078     3.4907     2.6953 
  Cl  14    2.1588     1.0423     2.5565     3.1217     0.5893     1.5231 
   O  15    2.5392     1.5156     2.6788     3.2581     1.0385     1.5207 
   C  16    1.9801     1.5258     1.8420     2.3443     1.5201     1.0515 
   O  17    1.8942     1.8000     1.5909     1.9968     1.9542     1.2250 

              C   7      C   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.4462     0.0000 
   C   9    2.1841     0.5889     0.0000 
   C  10    0.5875     2.9683     2.6421     0.0000 
   C  11    1.0156     3.0783     2.6586     0.5861     0.0000 
   O  12    1.5493     1.8393     1.2919     1.7587     1.5511     0.0000 
   O  13    1.5483     3.6478     3.2072     1.0119     0.5833     2.0290 
  Cl  14    2.4490     1.0475     1.5220     3.0343     3.3277     2.4967 
   O  15    3.0306     0.5851     1.0458     3.5530     3.6498     2.3376 
   C  16    2.5647     1.0502     0.5905     2.9462     2.8498     1.3253 
   O  17    2.4753     1.5724     1.0158     2.7538     2.5488     1.0052 

              O  13     Cl  14      O  15      C  16      O  17
              -------------------------------------------------------
   O  13    0.0000 
  Cl  14    3.9094     0.0000 
   O  15    4.2141     1.2776     0.0000 
   C  16    3.3514     2.0721     1.2783     0.0000 
   O  17    2.9942     2.5353     1.8622     0.5867     0.0000 



ATOMIC CHARGES
   N   1   -0.2545113050
   C   2    0.2261346531
   C   3    0.3545403563
   N   4   -0.1530501907
   C   5    0.1620415237
   O   6   -0.3314911081
   C   7    0.0869599124
   C   8    0.2008472063
   C   9    0.1816784722
   C  10    0.0814482495
   C  11    0.2846011895
   O  12   -0.2442832184
   O  13   -0.2650073037
  Cl  14   -0.1074855826
   O  15   -0.2189550475
   C  16    0.2141413201
   O  17   -0.2176091270


BOND ANGLES
   2    1    3   C3  Nar  Car    118.119
   2    1    7   C3  Nar  Car    122.686
   3    1    7  Car  Nar  Car    119.195
   1    2    5  Nar   C3   C3    172.694
   1    2    6  Nar   C3   O3     64.844
   5    2    6   C3   C3   O3    107.850
   1    3    4  Nar  Car  Nar    120.609
   1    3   12  Nar  Car   O2    119.399
   4    3   12  Nar  Car   O2    119.992
   3    4   11  Car  Nar  Car    120.259
   2    5    8   C3   C3   C3    108.448
   2    5   14   C3   C3   Cl    124.634
   8    5   14   C3   C3   Cl    126.918
   2    6    9   C3   O3   C3    107.354
   1    7   10  Nar  Car  Car    120.197
   5    8   15   C3   C3   O3    125.769
   5    8    9   C3   C3   C3    108.278
   9    8   15   C3   C3   O3    125.953
   6    9   16   O3   C3   C3    126.066
   6    9    8   O3   C3   C3    108.069
   8    9   16   C3   C3   C3    125.865
   7   10   11  Car  Car  Car    119.850
  10   11   13  Car  Car   O2    119.850
   4   11   10  Nar  Car  Car    119.890
   4   11   13  Nar  Car   O2    120.259
   9   16   17   C3   C3   O3    119.303


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


CHIRAL ATOMS
  16    9    8   15      0.026
  16    9    8   15      0.026
  16    9    8   15      0.026
  16    9    8   15      0.026