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6-phenyl-5H-pyrrolo[2,3-b]pyrazine
6-phenyl-5H-pyrrolo[2,3-b]pyrazine ID: AN-36653
CAS:78605-10-4
Supplier:AN PharmaTech Co Ltd

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SMILES:[nH]1c(c2ccccc2)cc2nccnc12	339916
FORMULA: C12H9N3
MASS: 195.2200
EXACT MASS: 195.0796473
INTERATOMIC DISTANCES

              N   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    1.8228     0.0000 
   N   3    2.5576     2.0000     0.0000 
   C   4    0.9940     2.5962     2.5962     0.0000 
   C   5    1.7763     3.5401     3.5401     1.0000     0.0000 
   C   6    0.9941     1.0000     1.7320     1.6095     2.5788     0.0000 
   C   7    1.6117     1.7320     1.0000     1.6095     2.5788     1.0000 
   C   8    1.6095     2.5577     1.8228     0.9941     1.7764     1.6118 
   C   9    2.6707     4.3197     3.8982     1.7320     1.0000     3.3236 
   C  10    2.0845     3.8982     4.3197     1.7320     1.0000     3.0519 
   C  11    3.5071     5.2394     4.8977     2.6457     1.7320     4.2551 
   C  12    3.0842     4.8977     5.2394     2.6457     1.7320     4.0465 
   C  13    3.6728     5.4878     5.4878     3.0000     2.0000     4.5574 
   C  14    2.6956     1.0000     1.7320     3.3000     4.2911     1.7320 
   C  15    2.9792     1.7320     1.0000     3.3000     4.2911     2.0000 
   H  16    0.6200     2.0432     3.1226     1.4478     1.9693     1.4479 
   H  17    2.2072     3.1227     2.0433     1.4479     1.9694     2.2101 
   H  18    2.8319     4.3166     3.6085     1.8397     1.4158     3.3195 
   H  19    1.8718     3.6085     4.3166     1.8396     1.4157     2.8658 
   H  20    4.0485     5.7337     5.2215     3.1408     2.2901     4.7388 
   H  21    3.4459     5.2215     5.7337     3.1407     2.2900     4.4328 
   H  22    4.2799     6.0984     6.0984     3.6200     2.6200     5.1741 
   H  23    3.2152     1.4157     2.2900     3.8842     4.8667     2.2900 
   H  24    3.5979     2.2900     1.4157     3.8842     4.8667     2.6199 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.9942     0.0000 
   C   9    3.0519     2.0845     0.0000 
   C  10    3.3236     2.6708     1.7320     0.0000 
   C  11    4.0465     3.0842     1.0000     2.0000     0.0000 
   C  12    4.2551     3.5072     2.0000     1.0000     1.7320     0.0000 
   C  13    4.5574     3.6729     1.7320     1.7320     1.0000     1.0000 
   C  14    2.0000     2.9792     4.9540     4.7759     5.9216     5.7735 
   C  15    1.7320     2.6956     4.7759     4.9540     5.7735     5.9216 
   H  16    2.2101     2.2072     2.9468     1.9633     3.6695     2.9388 
   H  17    1.4479     0.6200     1.9634     2.9469     2.9388     3.6696 
   H  18    2.8659     1.8718     0.6201     2.2901     1.4158     2.6200 
   H  19    3.3195     2.8319     2.2900     0.6200     2.6199     1.4158 
   H  20    4.4328     3.4459     1.4158     2.6200     0.6201     2.2901 
   H  21    4.7388     4.0485     2.6199     1.4158     2.2900     0.6200 
   H  22    5.1741     4.2799     2.2901     2.2901     1.4158     1.4158 
   H  23    2.6199     3.5979     5.5575     5.2991     6.5180     6.2990 
   H  24    2.2900     3.2152     5.2991     5.5575     6.2990     6.5180 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    6.2818     0.0000 
   C  15    6.2818     1.0000     0.0000 
   H  16    3.6663     3.0069     3.4394     0.0000 
   H  17    3.6664     3.4394     3.0069     2.7881     0.0000 
   H  18    2.2901     4.8416     4.5426     3.2129     1.5810     0.0000 
   H  19    2.2900     4.5425     4.8415     1.5810     3.2129     2.8059 
   H  20    1.4158     6.3631     6.1387     4.2508     3.2010     1.6200 
   H  21    1.4157     6.1387     6.3631     3.2010     4.2508     3.2400 
   H  22    0.6200     6.9000     6.9000     4.2463     4.2464     2.8059 
   H  23    6.8469     0.6200     1.4158     3.4575     4.0585     5.4576 
   H  24    6.8469     1.4158     0.6200     4.0584     3.4575     5.0239 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    3.2400     0.0000 
   H  21    1.6200     2.8059     0.0000 
   H  22    2.8059     1.6200     1.6199     0.0000 
   H  23    5.0239     6.9695     6.6353     7.4629     0.0000 
   H  24    5.4576     6.6354     6.9694     7.4629     1.6200     0.0000 




ATOMIC CHARGES
   N   1   -0.3378107967
   N   2   -0.2344363772
   N   3   -0.2503445209
   C   4    0.0500983879
   C   5   -0.0015982399
   C   6    0.1570059969
   C   7    0.1079579610
   C   8   -0.0087688705
   C   9   -0.0526323744
   C  10   -0.0526323744
   C  11   -0.0611382134
   C  12   -0.0611382134
   C  13   -0.0617214321
   C  14    0.0480230836
   C  15    0.0464865817
   H  16    0.1673881197
   H  17    0.0660638592
   H  18    0.0624080102
   H  19    0.0624080102
   H  20    0.0617766524
   H  21    0.0617766524
   H  22    0.0617585901
   H  23    0.0845617257
   H  24    0.0845077819


BOND ANGLES
   4    1    6  Car  Nar  Car    108.103
   4    1   16  Car  Nar   HC    125.950
   6    1   16  Car  Nar   HC    125.947
   6    2   14  Car  Nar  Car    119.999
   7    3   15  Car  Nar  Car    119.999
   1    4    5  Nar  Car  Car    125.951
   1    4    8  Nar  Car  Car    108.101
   5    4    8  Car  Car  Car    125.948
   4    5    9  Car  Car  Car    120.001
   4    5   10  Car  Car  Car    120.001
   9    5   10  Car  Car  Car    119.999
   1    6    2  Nar  Car  Nar    132.151
   1    6    7  Nar  Car  Car    107.848
   2    6    7  Nar  Car  Car    120.001
   3    7    6  Nar  Car  Car    120.001
   3    7    8  Nar  Car  Car    132.146
   6    7    8  Car  Car  Car    107.854
   4    8    7  Car  Car  Car    108.094
   4    8   17  Car  Car   HC    125.953
   7    8   17  Car  Car   HC    125.952
   5    9   11  Car  Car  Car    120.001
   5    9   18  Car  Car   HC    120.002
  11    9   18  Car  Car   HC    119.997
   5   10   12  Car  Car  Car    120.001
   5   10   19  Car  Car   HC    119.998
  12   10   19  Car  Car   HC    120.002
   9   11   13  Car  Car  Car    120.001
   9   11   20  Car  Car   HC    119.997
  13   11   20  Car  Car   HC    120.002
  10   12   13  Car  Car  Car    120.001
  10   12   21  Car  Car   HC    120.002
  13   12   21  Car  Car   HC    119.998
  11   13   12  Car  Car  Car    119.999
  11   13   22  Car  Car   HC    120.001
  12   13   22  Car  Car   HC    120.001
   2   14   15  Nar  Car  Car    120.001
   2   14   23  Nar  Car   HC    119.998
  15   14   23  Car  Car   HC    120.002
   3   15   14  Nar  Car  Car    120.001
   3   15   24  Nar  Car   HC    119.998
  14   15   24  Car  Car   HC    120.002


TORSION ANGLES
   6    1    4    5    179.974
   6    1    4    8      0.026
  16    1    4    5      0.026
  16    1    4    8    179.974
   4    1    6    2    179.974
   4    1    6    7      0.026
  16    1    6    2      0.026
  16    1    6    7    179.974
  14    2    6    1    179.974
  14    2    6    7      0.026
   6    2   14   15      0.026
   6    2   14   23    179.974
  15    3    7    6      0.026
  15    3    7    8    179.974
   7    3   15   14      0.026
   7    3   15   24    179.974
   1    4    5    9    179.974
   1    4    5   10      0.026
   8    4    5    9      0.026
   8    4    5   10    179.974
   1    4    8    7      0.026
   1    4    8   17    179.974
   5    4    8    7    179.974
   5    4    8   17      0.026
   4    5    9   11    179.974
   4    5    9   18      0.026
  10    5    9   11      0.026
  10    5    9   18    179.974
   4    5   10   12    179.974
   4    5   10   19      0.026
   9    5   10   12      0.026
   9    5   10   19    179.974
   1    6    7    3    179.974
   1    6    7    8      0.026
   2    6    7    3      0.026
   2    6    7    8    179.974
   3    7    8    4    179.974
   3    7    8   17      0.026
   6    7    8    4      0.026
   6    7    8   17    179.974
   5    9   11   13      0.026
   5    9   11   20    179.974
  18    9   11   13    179.974
  18    9   11   20      0.026
   5   10   12   13      0.026
   5   10   12   21    179.974
  19   10   12   13    179.974
  19   10   12   21      0.026
   9   11   13   12      0.026
   9   11   13   22    179.974
  20   11   13   12    179.974
  20   11   13   22      0.026
  10   12   13   11      0.026
  10   12   13   22    179.974
  21   12   13   11    179.974
  21   12   13   22      0.026
   2   14   15    3      0.026
   2   14   15   24    179.974
  23   14   15    3    179.974
  23   14   15   24      0.026