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6-benzyl-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridine-3-carboxylic acid hydrochloride
6-benzyl-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridine-3-carboxylic acid hydrochloride
ID: Cs00340
CAS:156363-99-4
Supplier:Clousem

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SMILES:C1N(Cc2c(C1)[nH]c(=O)c(c2)C(=O)O)Cc1ccccc1.Cl	
FORMULA: C16H17ClN2O3
MASS: 320.7708
EXACT MASS: 320.0927701
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    1.5230     0.0000 
   C   3    2.6379     1.5230     0.0000 
   C   4    3.0460     2.6379     1.5230     0.0000 
   C   5    2.6379     3.0460     2.6379     1.5230     0.0000 
   C   6    1.5230     2.6379     3.0460     2.6379     1.5230     0.0000 
   C   7    4.5690     4.0295     2.6379     1.5230     2.6379     4.0295 
   C   8    5.4912     5.2758     4.0294     2.6379     3.0460     4.5689 
   C   9    5.2758     5.4912     4.5689     3.0460     2.6379     4.0294 
   N  10    4.0295     4.5690     4.0295     2.6379     1.5230     2.6379 
   O  11    6.6386     6.9793     6.0920     4.5690     4.0295     5.2758 
   C  12    6.9793     6.6386     5.2758     4.0295     4.5690     6.0920 
   O  13    7.6150     6.9793     5.4912     4.5690     5.4913     6.9792 
   O  14    8.0589     7.9137     6.6385     5.2758     5.4912     6.9792 
   C  15    2.6379     1.5230     2.6379     4.0294     4.5689     4.0295 
   C  16    3.0460     2.6379     4.0295     5.2758     5.4912     4.5690 
   C  17    2.6379     3.0460     4.5690     5.4912     5.2758     4.0295 
   C  18    4.0295     4.5690     6.0921     6.9793     6.6386     5.2759 
   C  19    5.2758     5.4912     6.9793     8.0589     7.9137     6.6386 
   C  20    5.4912     5.2758     6.6386     7.9137     8.0589     6.9793 
   C  21    4.5690     4.0295     5.2759     6.6386     6.9793     6.0921 
  Cl  22    6.6253     6.6728     5.5591     4.0808     4.0028     5.4445 

              C   7      C   8      C   9      N  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.5230     0.0000 
   C   9    2.6379     1.5230     0.0000 
   N  10    3.0460     2.6379     1.5230     0.0000 
   O  11    4.0295     2.6379     1.5230     2.6379     0.0000 
   C  12    2.6379     1.5230     2.6379     4.0295     3.0460     0.0000 
   O  13    3.0460     2.6379     4.0295     5.2758     4.5690     1.5230 
   O  14    4.0294     2.6379     3.0460     4.5689     2.6379     1.5230 
   C  15    5.2758     6.6385     6.9792     6.0920     8.4797     7.9137 
   C  16    6.6386     7.9137     8.0589     6.9793     9.5111     9.2641 
   C  17    6.9793     8.0589     7.9137     6.6386     9.2641     9.5111 
   C  18    8.4798     9.5111     9.2641     7.9138    10.5517    10.9826 
   C  19    9.5111    10.6609    10.5516     9.2641    11.8950    12.0884 
   C  20    9.2641    10.5516    10.6609     9.5111    12.0884    11.8950 
   C  21    7.9138     9.2641     9.5111     8.4798    10.9826    10.5517 
  Cl  22    3.1607     1.6423     1.4375     2.9545     1.3160     1.7300 

              O  13      O  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    2.6379     0.0000 
   C  15    8.0589     9.2640     0.0000 
   C  16    9.5111    10.5516     1.5230     0.0000 
   C  17    9.9870    10.6609     2.6379     1.5230     0.0000 
   C  18   11.4984    12.0884     4.0295     2.6379     1.5230     0.0000 
   C  19   12.4663    13.2771     4.5690     3.0460     2.6379     1.5230 
   C  20   12.0884    13.1895     4.0295     2.6379     3.0460     2.6379 
   C  21   10.6610    11.8950     2.6380     1.5230     2.6379     3.0460 
  Cl  22    3.2530     1.6304     8.1077     9.2906     9.2566    10.6407 

              C  19      C  20      C  21     Cl  22
              --------------------------------------------
   C  19    0.0000 
   C  20    1.5230     0.0000 
   C  21    2.6379     1.5230     0.0000 
  Cl  22   11.8908    11.9173    10.6998     0.0000 



ATOMIC CHARGES
   C   1    0.0789720019
   N   2   -0.2647778298
   C   3    0.1005853419
   C   4    0.0079500676
   C   5    0.0609419056
   C   6    0.0629413823
   C   7    0.0097125968
   C   8    0.1371470295
   C   9    0.2852799814
   N  10   -0.2123010457
   O  11   -0.2649765285
   C  12    0.3924187445
   O  13   -0.2403775170
   O  14   -0.2403775170
   C  15    0.0994063866
   C  16   -0.0061336938
   C  17   -0.0029174400
   C  18   -0.0002787533
   C  19   -0.0000189196
   C  20   -0.0002787533
   C  21   -0.0029174400
  Cl  22    0.0000000000


BOND ANGLES
   2    1    6   N3   C3   C3    119.999
   1    2    3   C3   N3   C3    119.999
   1    2   15   C3   N3   C3    120.001
   3    2   15   C3   N3   C3    120.000
   2    3    4   N3   C3  Car    120.000
   3    4    5   C3  Car  Car    120.001
   3    4    7   C3  Car  Car    120.000
   5    4    7  Car  Car  Car    119.999
   4    5    6  Car  Car   C3    120.001
   4    5   10  Car  Car  Nar    119.999
   6    5   10   C3  Car  Nar    120.000
   1    6    5   C3   C3  Car    120.000
   4    7    8  Car  Car  Car    120.000
   7    8    9  Car  Car  Car    120.001
   7    8   12  Car  Car  Cac    120.000
   9    8   12  Car  Car  Cac    119.999
   8    9   10  Car  Car  Nar    120.001
   8    9   11  Car  Car   O2    119.999
  10    9   11  Nar  Car   O2    120.000
   5   10    9  Car  Nar  Car    120.000
   8   12   13  Car  Cac O.co2    119.999
   8   12   14  Car  Cac O.co2    120.000
  13   12   14 O.co2  Cac O.co2    120.001
   2   15   16   N3   C3  Car    120.000
  15   16   17   C3  Car  Car    119.999
  15   16   21   C3  Car  Car    120.002
  17   16   21  Car  Car  Car    119.999
  16   17   18  Car  Car  Car    119.999
  17   18   19  Car  Car  Car    120.000
  18   19   20  Car  Car  Car    120.001
  19   20   21  Car  Car  Car    120.001
  16   21   20  Car  Car  Car    120.000


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