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Products Information

Fenoterol
Fenoterol ID: B184391
CAS:13392-18-2
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(cc(cc(c1)O)O)C(CNC(Cc1ccc(cc1)O)C)O	
FORMULA: C17H21NO4
MASS: 303.3529
EXACT MASS: 303.1470582
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7432     0.0000 
   C   3    0.7504     1.2917     0.0000 
   C   4    1.3035     1.5008     0.7500     0.0000 
   C   5    1.2988     0.7542     1.4958     1.3000     0.0000 
   C   6    1.5000     1.2993     1.2951     0.7504     0.7483     0.0000 
   N   7    1.9845     2.2500     2.5986     3.2729     3.0042     3.4386 
   C   8    0.7500     1.2951     1.2993     1.9872     1.9857     2.2500 
   C   9    1.2993     1.5000     1.9849     2.6027     2.2542     2.7063 
   C  10    3.8963     3.9691     4.5621     5.1997     4.6875     5.2513 
   C  11    5.2443     5.1926     5.9481     6.5375     5.8567     6.4918 
   C  12    3.2712     3.4394     3.8999     4.5680     4.1820     4.6875 
   O  13    1.9841     2.2471     1.2963     0.7463     1.9834     1.3000 
   O  14    1.9827     1.3029     2.2462     1.9865     0.7504     1.3000 
   C  15    3.9604     3.8912     4.6764     5.2468     4.5587     5.1905 
   C  16    4.5607     4.6835     5.1956     5.8603     5.4116     5.9536 
   C  17    5.1935     5.2497     5.8555     6.4969     5.9561     6.5386 
   C  18    4.6793     4.5601     5.4048     5.9536     5.1962     5.8556 
   O  19    1.2993     1.9795     1.5000     2.2500     2.5981     2.7023 
   O  20    5.9481     5.8556     6.6622     7.2330     6.4955     7.1525 
   C  21    2.6007     2.7073     3.2725     3.9041     3.4435     3.9731 
   C  22    2.7053     2.6012     3.4388     3.9749     3.2745     3.9005 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    1.2993     0.0000 
   C   9    0.7500     0.7504     0.0000 
   C  10    1.9845     3.2692     2.5970     0.0000 
   C  11    3.4334     4.6793     3.9632     1.4967     0.0000 
   C  12    1.3014     2.6007     1.9859     0.7483     2.2450     0.0000 
   O  13    3.8948     2.5955     3.2683     5.8556     7.2266     5.1962 
   O  14    3.4396     2.5981     2.7064     4.9198     5.9497     4.5042 
   C  15    2.2450     3.4302     2.6966     0.7510     1.3014     1.2959 
   C  16    2.5970     3.8963     3.2674     0.7500     1.3000     1.2956 
   C  17    3.2667     4.5597     3.8942     1.2972     0.7582     1.9790 
   C  18    2.9991     4.1731     3.4334     1.3000     0.7500     1.9834 
   O  19    1.5008     0.7504     1.3000     3.4388     4.9161     2.7082 
   O  20    4.1731     5.4048     4.6793     2.2471     0.7504     2.9954 
   C  21    0.7541     1.9877     1.3014     1.2956     2.6966     0.7500 
   C  22    1.3042     2.2528     1.5024     1.5000     2.5914     1.3029 

              O  13      O  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    2.6000     0.0000 
   C  15    5.9446     4.6784     0.0000 
   C  16    6.4918     5.6639     1.3044     0.0000 
   C  17    7.1502     6.1410     1.5083     0.7468     0.0000 
   C  18    6.6618     5.2475     0.7541     1.5050     1.3086     0.0000 
   O  19    2.6982     3.2685     3.7459     3.9695     4.6824     4.4999 
   O  20    7.9323     6.5365     1.9877     1.9842     1.3042     1.2993 
   C  21    4.5635     3.7542     1.4910     1.9805     2.5928     2.2450 
   C  22    4.6851     3.4394     1.2900     2.2500     2.7033     1.9787 

              O  19      O  20      C  21      C  22
              --------------------------------------------
   O  19    0.0000 
   O  20    5.6610     0.0000 
   C  21    2.2549     3.4302     0.0000 
   C  22    2.7089     3.2634     0.7525     0.0000 



ATOMIC CHARGES
   C   1    0.0154860538
   C   2    0.0404499543
   C   3    0.0404499543
   C   4    0.1987034395
   C   5    0.1987034395
   C   6    0.0839802449
   N   7   -0.2160778656
   C   8    0.1917279586
   C   9    0.1260054887
   C  10   -0.0205850098
   C  11    0.1957252680
   C  12    0.0437097475
   O  13   -0.2864702241
   O  14   -0.2864702241
   C  15   -0.0009397410
   C  16   -0.0009397410
   C  17    0.0417062022
   C  18    0.0417062022
   O  19   -0.2167355191
   O  20   -0.2865704864
   C  21    0.0772677011
   C  22    0.0191671562


BOND ANGLES
   2    1    3  Car  Car  Car    119.717
   2    1    8  Car  Car   C3    120.301
   3    1    8  Car  Car   C3    119.982
   1    2    5  Car  Car  Car    120.301
   1    3    4  Car  Car  Car    120.616
   3    4    6  Car  Car  Car    119.348
   3    4   13  Car  Car   O3    120.064
   6    4   13  Car  Car   O3    120.589
   2    5   14  Car  Car   O3    119.982
   2    5    6  Car  Car  Car    119.703
   6    5   14  Car  Car   O3    120.315
   4    6    5  Car  Car  Car    120.315
   9    7   21   C3   N3   C3    119.822
   1    8    9  Car   C3   C3    119.982
   1    8   19  Car   C3   O3    119.982
   9    8   19   C3   C3   O3    120.037
   7    9    8   N3   C3   C3    119.982
  12   10   15   C3  Car  Car    119.607
  12   10   16   C3  Car  Car    119.703
  15   10   16  Car  Car  Car    120.690
  17   11   20  Car  Car   O3    119.652
  17   11   18  Car  Car  Car    120.366
  18   11   20  Car  Car   O3    119.982
  10   12   21  Car   C3   C3    119.703
  10   15   18  Car  Car  Car    119.488
  10   16   17  Car  Car  Car    120.143
  11   17   16  Car  Car  Car    119.491
  11   18   15  Car  Car  Car    119.822
   7   21   12   N3   C3   C3    119.822
  12   21   22   C3   C3   C3    120.259
   7   21   22   N3   C3   C3    119.919


TORSION ANGLES
   5    2    1    3      0.026
   5    2    1    8    179.974
   4    3    1    2      0.026
   4    3    1    8    179.974
   6    4    3    1      0.026
  13    4    3    1    179.974
  14    5    2    1    179.974
   6    5    2    1      0.026
   5    6    4    3      0.026
   5    6    4   13    179.974
  21    7    9    8    179.974
   9    8    1    2      0.026
   9    8    1    3    179.974
  19    8    1    2    179.974
  19    8    1    3      0.026
   7    9    8    1    179.974
   7    9    8   19      0.026
  15   10   12   21      0.026
  16   10   12   21    179.974
  20   11   17   16    179.974
  18   11   17   16      0.026
  10   12   21    7    179.974
  10   12   21   22      0.026
  18   15   10   12    179.974
  18   15   10   16      0.026
  17   16   10   12    179.974
  17   16   10   15      0.026
  11   17   16   10      0.026
  11   18   15   10      0.026
  12   21    7    9    179.974
  22   21    7    9      0.026
   4    6    5    2      0.026
   4    6    5   14    179.974
  15   18   11   17      0.026
  15   18   11   20    179.974


CHIRAL ATOMS
  15   18   11   20    179.974
  15   18   11   20    179.974