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5-(4-methoxyphenyl)imidazo[1,5-a]pyrazine-3-carboxylic acid
5-(4-methoxyphenyl)imidazo[1,5-a]pyrazine-3-carboxylic acid
ID: BP-11673
Supplier:BroadPharm

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SMILES:n1cc(n2c(c1)cnc2C(=O)O)c1ccc(cc1)OC	
FORMULA: C14H11N3O3
MASS: 269.2554
EXACT MASS: 269.0800412
INTERATOMIC DISTANCES

              N   1      C   2      C   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.5999     0.0000 
   C   3    1.0391     0.6000     0.0000 
   N   4    1.1999     1.0392     0.6000     0.0000 
   C   5    1.0392     1.1999     1.0391     0.5999     0.0000 
   C   6    0.6000     1.0391     1.1999     1.0391     0.6000     0.0000 
   C   7    1.7912     1.6205     1.0962     0.6000     0.9708     1.5384 
   N   8    1.9853     1.9853     1.5626     0.9708     0.9708     1.5627 
   C   9    1.6205     1.7912     1.5384     0.9708     0.6000     1.0962 
   C  10    1.5855     1.0375     0.5980     1.0375     1.5855     1.7979 
   C  11    1.7979     1.1980     1.0375     1.5859     2.0766     2.1613 
   C  12    2.3979     1.7980     1.5856     2.0767     2.6134     2.7475 
   C  13    2.7475     2.1614     1.7980     2.1614     2.7475     2.9979 
   C  14    2.6134     2.0767     1.5856     1.7980     2.3979     2.7475 
   C  15    2.0766     1.5859     1.0375     1.1980     1.7979     2.1613 
   C  16    2.2441     1.9425     1.3494     1.0636     1.5472     2.0848 
   O  17    2.8385     2.5368     1.9405     1.6484     2.0829     2.6473 
   O  18    2.0850     1.6511     1.0641     1.0771     1.6678     2.0917 
   O  19    3.3338     2.7428     2.3933     2.7431     3.3340     3.5932 
   C  20    3.7387     3.1667     2.7414     2.9922     3.5921     3.9263 

              C   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    0.6000     0.0000 
   C   9    0.9709     0.6001     0.0000 
   C  10    1.3024     1.8753     2.0056     0.0000 
   C  11    1.9017     2.4688     2.5545     0.6000     0.0000 
   C  12    2.2785     2.8727     3.0439     1.0392     0.6000     0.0000 
   C  13    2.2014     2.7986     3.0826     1.2000     1.0392     0.6000 
   C  14    1.7105     2.2921     2.6457     1.0392     1.2000     1.0392 
   C  15    1.1622     1.7596     2.0638     0.6000     1.0392     1.2000 
   C  16    0.5951     1.0662     1.5484     1.2796     1.8455     2.0738 
   O  17    1.1128     1.3949     1.9653     1.7957     2.3133     2.4264 
   O  18    0.9291     1.5170     1.8674     0.7689     1.2814     1.4758 
   O  19    2.7348     3.3231     3.6457     1.7953     1.5828     1.0349 
   C  20    2.8646     3.4198     3.8208     2.1571     2.0722     1.5815 

              C  13      C  14      C  15      C  16      O  17      O  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.6000     0.0000 
   C  15    1.0392     0.6000     0.0000 
   C  16    1.8512     1.2878     0.8738     0.0000 
   O  17    2.0727     1.4728     1.2779     0.5979     0.0000 
   O  18    1.2896     0.7824     0.2760     0.5980     1.0357     0.0000 
   O  19    0.5953     1.0355     1.5832     2.3205     2.4288     1.8068 
   C  20    1.0330     1.1942     1.7942     2.3633     2.3204     1.9551 

              O  19      C  20
              ----------------------
   O  19    0.0000 
   C  20    0.5979     0.0000 



ATOMIC CHARGES
   N   1   -0.2392204769
   C   2    0.1164033164
   C   3    0.0846604273
   N   4   -0.2819416654
   C   5    0.1038586376
   C   6    0.1179902651
   C   7    0.2293212215
   N   8   -0.2190153885
   C   9    0.1197895631
   C  10    0.0178973274
   C  11    0.0046065503
   C  12    0.0369487974
   C  13    0.1387351231
   C  14    0.0369487974
   C  15    0.0046065503
   C  16    0.4216467042
   O  17   -0.2371376869
   O  18   -0.2371376869
   O  19   -0.4714269474
   C  20    0.2524665708


BOND ANGLES
   2    1    6  Car  Nar  Car    120.001
   1    2    3  Nar  Car  Car    120.001
   2    3   10  Car  Car  Car    120.001
   4    3   10  Nar  Car  Car    120.001
   2    3    4  Car  Car  Nar    119.999
   3    4    5  Car  Nar  Car    120.001
   3    4    7  Car  Nar  Car    131.990
   5    4    7  Car  Nar  Car    108.009
   4    5    9  Nar  Car  Car    108.009
   6    5    9  Car  Car  Car    131.990
   4    5    6  Nar  Car  Car    120.001
   1    6    5  Nar  Car  Car    119.999
   4    7   16  Nar  Car  Cac    125.726
   8    7   16  Nar  Car  Cac    126.281
   4    7    8  Nar  Car  Nar    107.994
   7    8    9  Car  Nar  Car    108.000
   5    9    8  Car  Car  Nar    107.988
   3   10   11  Car  Car  Car    120.001
   3   10   15  Car  Car  Car    120.001
  11   10   15  Car  Car  Car    119.999
  10   11   12  Car  Car  Car    120.001
  11   12   13  Car  Car  Car    120.001
  12   13   14  Car  Car  Car    119.999
  12   13   19  Car  Car   O3    119.943
  14   13   19  Car  Car   O3    120.058
  13   14   15  Car  Car  Car    120.001
  10   15   14  Car  Car  Car    120.001
   7   16   17  Car  Cac O.co2    137.720
   7   16   18  Car  Cac O.co2    102.283
  17   16   18 O.co2  Cac O.co2    119.997
  13   19   20  Car   O3   C3    119.938


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