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4,6-dichloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidine
4,6-dichloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidine
ID: BP-11258
CAS:98141-42-5
Supplier:BroadPharm

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SMILES:c12c(c(nc(n1)Cl)Cl)cnn2C	
FORMULA: C6H4Cl2N4
MASS: 203.0288
EXACT MASS: 201.9813015
INTERATOMIC DISTANCES

              C   1      C   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7084     0.0000 
   N   3    0.7075     1.2264     0.0000 
   N   4    1.4151     1.2250     1.2264     0.0000 
   C   5    1.2264     0.7075     1.4166     0.7075     0.0000 
   C   6    1.2250     1.4151     0.7075     0.7084     1.2264     0.0000 
   N   7    0.7089     1.1451     1.2948     2.1132     1.8149     1.9123 
   C   8    1.1485     0.7102     1.8178     1.9128     1.2944     2.1150 
   N   9    1.1477     1.1477     1.8455     2.3436     1.8455     2.3436 
  Cl  10    1.8738     1.2264     2.1250     1.2264     0.7084     1.8738 
  Cl  11    1.8753     2.1261     1.2291     1.2285     1.8755     0.7110 
   C  12    1.1451     1.7674     1.4084     2.5056     2.3681     2.1132 

              N   7      C   8      N   9     Cl  10     Cl  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    1.1458     0.0000 
   N   9    0.7067     0.7101     0.0000 
  Cl  10    2.3681     1.5382     2.2162     0.0000 
  Cl  11    2.5204     2.8249     3.0176     2.4549     0.0000 
   C  12    0.7084     1.8542     1.3454     2.9876     2.5805     0.0000 




ATOMIC CHARGES
   C   1    0.1657464365
   C   2    0.0848977248
   N   3   -0.1978223602
   N   4   -0.2049855567
   C   5    0.1452663653
   C   6    0.2260023550
   N   7   -0.2318125359
   C   8    0.1255689701
   N   9   -0.1662357439
  Cl  10   -0.0610953697
  Cl  11   -0.0409548095
   C  12    0.1554245242


BOND ANGLES
   2    1    3  Car  Car  Nar    120.033
   2    1    7  Car  Car  Nar    107.791
   3    1    7  Nar  Car  Nar    132.176
   1    2    5  Car  Car  Car    120.033
   1    2    8  Car  Car  Car    108.113
   5    2    8  Car  Car  Car    131.853
   1    3    6  Car  Nar  Car    119.934
   5    4    6  Car  Nar  Car    120.033
   2    5    4  Car  Car  Nar    119.934
   4    5   10  Nar  Car   Cl    120.033
   2    5   10  Car  Car   Cl    120.033
   3    6   11  Nar  Car   Cl    120.099
   3    6    4  Nar  Car  Nar    120.033
   4    6   11  Nar  Car   Cl    119.868
   1    7    9  Car  Nar  Nar    108.340
   1    7   12  Car  Nar   C3    107.791
   9    7   12  Nar  Nar   C3    143.870
   2    8    9  Car  Car  Nar    107.817
   7    9    8  Nar  Nar  Car    107.939


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