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2-Mercapto-5-methoxyimidazole-[4,5-b]pyridine
2-Mercapto-5-methoxyimidazole-[4,5-b]pyridine ID: B184421
CAS:113713-60-3
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:n1c2nc(ccc2[nH]c1S)OC	
FORMULA: C7H7N3OS
MASS: 181.2150
EXACT MASS: 181.0309829
INTERATOMIC DISTANCES

              N   1      C   2      C   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.7457     0.0000 
   C   3    0.7426     1.2030     0.0000 
   N   4    1.3574     0.7432     1.9353     0.0000 
   N   5    1.2083     1.2051     0.7493     1.9092     0.0000 
   C   6    1.2017     0.7375     1.2043     1.2843     0.7471     0.0000 
   C   7    2.0084     1.2875     2.4620     0.7426     2.2249     1.4879 
   S   8    1.3231     1.9228     0.7417     2.6357     1.3269     1.9236 
   C   9    1.9062     1.2843     1.9368     1.4875     1.3570     0.7432 
   C  10    2.2194     1.4838     2.4614     1.2864     2.0099     1.2875 
   O  11    2.6413     1.9653     3.1632     1.2875     2.9629     2.2270 
   C  12    3.2910     2.5750     3.7396     1.9678     3.4274     2.6808 

              C   7      S   8      C   9      C  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   S   8    3.1971     0.0000 
   C   9    1.2935     2.6369     0.0000 
   C  10    0.7458     3.1966     0.7468     0.0000 
   O  11    0.7391     3.8881     1.9673     1.2843     0.0000 
   C  12    1.2875     4.4782     2.2347     1.4879     0.7426     0.0000 




ATOMIC CHARGES
   N   1   -0.1997878050
   C   2    0.1850667816
   C   3    0.2018402091
   N   4   -0.1909292313
   N   5   -0.2174100092
   C   6    0.1194222006
   C   7    0.2264057149
   S   8   -0.0091942540
   C   9    0.0270853634
   C  10    0.0593604801
   O  11   -0.4560921519
   C  12    0.2542327017


BOND ANGLES
   2    1    3  Car  Nar  Car    107.867
   1    2    4  Nar  Car  Nar    131.468
   1    2    6  Nar  Car  Car    108.231
   4    2    6  Nar  Car  Car    120.301
   1    3    5  Nar  Car  Nar    108.177
   1    3    8  Nar  Car   S3    126.098
   5    3    8  Nar  Car   S3    125.724
   2    4    7  Car  Nar  Car    120.110
   3    5    6  Car  Nar  Car    107.188
   2    6    9  Car  Car  Car    120.301
   2    6    5  Car  Car  Nar    108.537
   5    6    9  Nar  Car  Car    131.162
   4    7   11  Nar  Car   O3    120.665
   4    7   10  Nar  Car  Car    119.589
  10    7   11  Car  Car   O3    119.746
   6    9   10  Car  Car  Car    119.556
   7   10    9  Car  Car  Car    120.143
   7   11   12  Car   O3   C3    120.665


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