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5-bromo-3-methyl-1H-pyrazolo[3,4-b]pyridine
5-bromo-3-methyl-1H-pyrazolo[3,4-b]pyridine ID: B203975
CAS:885223-65-4
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(cnc2c(c1)c(n[nH]2)C)Br	
FORMULA: C7H6BrN3
MASS: 212.0466
EXACT MASS: 210.9745092
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.2500     0.0000 
   N   3    2.1654     1.2507     0.0000 
   C   4    2.5013     2.1666     1.2507     0.0000 
   C   5    2.1666     2.5013     2.1654     1.2500     0.0000 
   C   6    1.2507     2.1654     2.5000     2.1654     1.2507     0.0000 
   N   7    3.7325     3.3764     2.2832     1.2491     2.0228     3.2055 
   N   8    4.1350     4.1350     3.2539     2.0200     2.0200     3.2539 
   C   9    3.3764     3.7325     3.2055     2.0228     1.2491     2.2832 
   C  10    4.2422     4.8204     4.4249     3.2692     2.3342     3.0168 
  Br  11    1.2508     2.1655     3.3083     3.7521     3.3096     2.1667 

              N   7      N   8      C   9      C  10     Br  11
              -------------------------------------------------------
   N   7    0.0000 
   N   8    1.2502     0.0000 
   C   9    2.0250     1.2502     0.0000 
   C  10    3.1705     2.0986     1.2507     0.0000 
  Br  11    4.9810     5.3198     4.4439     5.1327     0.0000 



ATOMIC CHARGES
   C   1    0.0538584091
   C   2    0.1072667740
   N   3   -0.2230452730
   C   4    0.1848795950
   C   5    0.0533617980
   C   6    0.0125992456
   N   7   -0.1287623018
   N   8   -0.1508195300
   C   9    0.0839376178
   C  10    0.0541037591
  Br  11   -0.0473800938


BOND ANGLES
   2    1    6  Car  Car  Car    119.982
   2    1   11  Car  Car   Br    119.980
   6    1   11  Car  Car   Br    120.037
   1    2    3  Car  Car  Nar    119.982
   2    3    4  Car  Nar  Car    120.035
   3    4    5  Nar  Car  Car    119.982
   3    4    7  Nar  Car  Nar    131.945
   5    4    7  Car  Car  Nar    108.072
   4    5    6  Car  Car  Car    119.982
   4    5    9  Car  Car  Car    108.072
   6    5    9  Car  Car  Car    131.945
   1    6    5  Car  Car  Car    120.035
   4    7    8  Car  Nar  Nar    107.845
   7    8    9  Nar  Nar  Car    108.165
   5    9    8  Car  Car  Nar    107.845
   8    9   10  Nar  Car   C3    114.100
   5    9   10  Car  Car   C3    138.055


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