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5,6,7,8-tetrahydro-1,6-naphthyridin-3-ol
5,6,7,8-tetrahydro-1,6-naphthyridin-3-ol ID: AN-16452
CAS:785774-74-5
Supplier:AN PharmaTech Co Ltd

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SMILES:Oc1cc2CNCCc2nc1	17750397
FORMULA: C8H10N2O
MASS: 150.1778
EXACT MASS: 150.0793130
INTERATOMIC DISTANCES

              O   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    4.4241     0.0000 
   N   3    2.6458     3.0693     0.0000 
   C   4    4.0416     1.8001     1.7603     0.0000 
   C   5    4.6536     1.0416     2.7087     1.0416     0.0000 
   C   6    2.6458     1.8001     1.7320     1.7761     2.0693     0.0000 
   C   7    3.4923     1.0416     2.6903     2.0694     1.8001     1.0417 
   C   8    3.0000     2.0693     1.0000     1.0417     1.8001     1.0000 
   C   9    1.7321     2.7087     2.0000     2.6903     3.0693     1.0000 
   C  10    1.0001     3.5321     1.7320     3.0416     3.6766     1.7320 
   C  11    1.7321     3.6766     1.0000     2.6799     3.5321     2.0000 
   H  12    4.6279     2.0980     2.2140     0.6200     1.1173     2.3902 
   H  13    3.9755     2.4123     1.4462     0.6199     1.6386     2.0633 
   H  14    5.2049     1.1173     3.3288     1.6387     0.6200     2.5786 
   H  15    5.0651     1.6387     2.8770     1.1173     0.6200     2.5712 
   H  16    3.1284     1.6386     2.8477     2.5711     2.4123     1.1173 
   H  17    3.9195     1.1173     3.3101     2.5786     2.0980     1.6387 
   H  18    4.9367     0.6201     3.6893     2.3594     1.4559     2.3594 
   H  19    1.8397     2.8837     2.6200     3.1851     3.4191     1.4158 
   H  20    1.8397     4.2811     1.4158     3.1710     4.0793     2.6200 
   H  21    0.6200     4.9379     2.8292     4.3826     5.0814     3.1408 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7761     0.0000 
   C   9    1.7603     1.7320     0.0000 
   C  10    2.6799     2.0000     1.0000     0.0000 
   C  11    3.0416     1.7320     1.7320     1.0000     0.0000 
   H  12    2.5786     1.6387     3.3101     3.6295     3.1852     0.0000 
   H  13    2.5711     1.1173     2.8477     2.9920     2.4379     0.7983 
   H  14    2.0980     2.4124     3.5692     4.2427     4.1438     1.5715 
   H  15    2.4124     2.0981     3.5630     4.0707     3.7896     0.8295 
   H  16    0.6199     2.0633     1.4462     2.4379     2.9920     3.1219 
   H  17    0.6200     2.3902     2.2140     3.1852     3.6295     3.0274 
   H  18    1.4559     2.6893     3.2062     4.0814     4.2806     2.5701 
   H  19    1.8548     2.2901     0.6200     1.4158     2.2901     3.8024 
   H  20    3.6616     2.2901     2.2901     1.4158     0.6201     3.6255 
   H  21    4.0437     3.3533     2.2901     1.4158     1.8397     4.9412 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.2090     0.0000 
   H  15    1.5714     0.7983     0.0000 
   H  16    3.0088     2.7157     3.0192     0.0000 
   H  17    3.1219     2.2317     2.7158     0.7983     0.0000 
   H  18    2.9786     1.2499     1.9648     1.9647     1.2499     0.0000 
   H  19    3.4057     3.8572     3.9609     1.3603     2.1562     3.2971 
   H  20    2.8445     4.6966     4.2882     3.6007     4.2484     4.8891 
   H  21    4.2369     5.6549     5.4481     3.7148     4.4987     5.4727 

              H  19      H  20      H  21
              ---------------------------------
   H  19    0.0000 
   H  20    2.8059     0.0000 
   H  21    2.4522     1.7320     0.0000 



ATOMIC CHARGES
   O   1   -0.5052405515
   N   2   -0.3115954228
   N   3   -0.2559114689
   C   4    0.0024660813
   C   5    0.0016072529
   C   6   -0.0088256051
   C   7    0.0230699599
   C   8    0.0471075598
   C   9   -0.0125631354
   C  10    0.1351857708
   C  11    0.0692634327
   H  12    0.0340651204
   H  13    0.0340651204
   H  14    0.0427727790
   H  15    0.0427727790
   H  16    0.0474006366
   H  17    0.0474006366
   H  18    0.1222592776
   H  19    0.0658138824
   H  20    0.0866829690
   H  21    0.2922029253


BOND ANGLES
  10    1   21  Car   O3   HO    120.000
   5    2    7   C3   N3   C3    119.563
   5    2   18   C3   N3   HC    120.221
   7    2   18   C3   N3   HC    120.217
   8    3   11  Car  Nar  Car    119.999
   5    4    8   C3   C3  Car    119.554
   5    4   12   C3   C3   HC     80.152
   5    4   13   C3   C3   HC    160.304
   8    4   12  Car   C3   HC    160.294
   8    4   13  Car   C3   HC     80.142
  12    4   13   HC   C3   HC     80.152
   2    5    4   N3   C3   C3    119.563
   2    5   14   N3   C3   HC     80.147
   2    5   15   N3   C3   HC    160.291
   4    5   14   C3   C3   HC    160.290
   4    5   15   C3   C3   HC     80.146
  14    5   15   HC   C3   HC     80.144
   7    6    8   C3  Car  Car    120.884
   7    6    9   C3  Car  Car    119.116
   8    6    9  Car  Car  Car    120.001
   2    7    6   N3   C3  Car    119.554
   2    7   16   N3   C3   HC    160.304
   2    7   17   N3   C3   HC     80.152
   6    7   16  Car   C3   HC     80.142
   6    7   17  Car   C3   HC    160.294
  16    7   17   HC   C3   HC     80.152
   3    8    4  Nar  Car   C3    119.116
   3    8    6  Nar  Car  Car    120.001
   4    8    6   C3  Car  Car    120.884
   6    9   10  Car  Car  Car    119.999
   6    9   19  Car  Car   HC    120.001
  10    9   19  Car  Car   HC    120.001
   1   10    9   O3  Car  Car    120.001
   1   10   11   O3  Car  Car    119.998
   9   10   11  Car  Car  Car    120.001
   3   11   10  Nar  Car  Car    120.001
   3   11   20  Nar  Car   HC    120.002
  10   11   20  Car  Car   HC    119.997


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