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BP-11708
BP-11708
ID: BP-11708
Supplier:BroadPharm

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SMILES:n1cccc2c1ccc(c2)C(=O)N1CCC(CC1)(O)CC=O	
FORMULA: C17H18N2O3
MASS: 298.3364
EXACT MASS: 298.1317424
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    1.0392     0.6000     0.0000 
   C   4    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6000     0.0000 
   C   6    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
   C   7    1.5874     1.8000     1.5874     1.0392     0.6000     1.0392 
   C   8    1.8000     2.1633     2.0784     1.5874     1.0392     1.2000 
   C   9    1.5874     2.0784     2.1633     1.8000     1.2000     1.0392 
   C  10    1.0392     1.5874     1.8000     1.5874     1.0392     0.6000 
   C  11    2.3999     2.7495     2.6153     2.0784     1.5874     1.8000 
   N  12    2.7495     3.1749     3.1177     2.6153     2.0784     2.1633 
   O  13    2.8559     3.1257     2.8904     2.3077     1.9266     2.2644 
   C  14    3.3406     3.7469     3.6496     3.1177     2.6153     2.7495 
   C  15    3.7469     4.2000     4.1569     3.6496     3.1177     3.1749 
   C  16    3.6496     4.1569     4.2000     3.7470     3.1749     3.1177 
   C  17    3.1177     3.6496     3.7470     3.3407     2.7495     2.6153 
   C  18    2.6153     3.1177     3.1749     2.7495     2.1633     2.0784 
   O  19    4.2000     4.6861     4.6861     4.2000     3.6496     3.6496 
   C  20    3.8029     4.3510     4.4707     4.0710     3.4791     3.3239 
   C  21    4.3937     4.9466     5.0706     4.6678     4.0772     3.9220 
   O  22    4.6397     5.2154     5.3980     5.0400     4.4416     4.2179 

              C   7      C   8      C   9      C  10      C  11      N  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.6000     0.0000 
   C   9    1.0392     0.6000     0.0000 
   C  10    1.2000     1.0392     0.6000     0.0000 
   C  11    1.0392     0.6000     1.0392     1.5874     0.0000 
   N  12    1.5874     1.0392     1.2000     1.8000     0.6000     0.0000 
   O  13    1.3277     1.1087     1.6262     2.1433     0.6000     0.9521 
   C  14    2.0784     1.5874     1.8000     2.3999     1.0392     0.6000 
   C  15    2.6153     2.0784     2.1633     2.7495     1.5874     1.0392 
   C  16    2.7495     2.1633     2.0784     2.6153     1.8000     1.2000 
   C  17    2.4000     1.8000     1.5874     2.0784     1.5874     1.0392 
   C  18    1.8000     1.2000     1.0392     1.5874     1.0392     0.6000 
   O  19    3.1749     2.6153     2.6153     3.1749     2.1633     1.5874 
   C  20    3.1258     2.5261     2.3078     2.7676     2.2644     1.6788 
   C  21    3.7123     3.1139     2.9077     3.3611     2.8167     2.2202 
   O  22    4.1317     3.5324     3.2466     3.6327     3.3017     2.7180 

              O  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   C  14    1.0570     0.0000 
   C  15    1.6564     0.6000     0.0000 
   C  16    2.0394     1.0392     0.6000     0.0000 
   C  17    1.9870     1.2000     1.0392     0.6000     0.0000 
   C  18    1.5238     1.0392     1.2000     1.0392     0.6000     0.0000 
   O  19    2.2561     1.2000     0.6000     0.6000     1.2000     1.5874 
   C  20    2.5827     1.6262     1.1897     0.6000     0.7306     1.3277 
   C  21    3.0784     2.0607     1.5237     1.0392     1.3277     1.9202 
   O  22    3.6149     2.6251     2.1112     1.5874     1.7368     2.3346 

              O  19      C  20      C  21      O  22
              --------------------------------------------
   O  19    0.0000 
   C  20    0.9520     0.0000 
   C  21    1.0570     0.5999     0.0000 
   O  22    1.6563     1.0392     0.6000     0.0000 



ATOMIC CHARGES
   N   1   -0.2438378392
   C   2    0.0988264740
   C   3    0.0206791285
   C   4    0.0030917900
   C   5    0.0178440941
   C   6    0.0813096623
   C   7    0.0060114219
   C   8    0.0536778088
   C   9    0.0060590512
   C  10    0.0192433166
   C  11    0.2490155575
   N  12   -0.2759139608
   O  13   -0.2699054192
   C  14    0.0962491976
   C  15    0.0524108443
   C  16    0.1372867692
   C  17    0.0524108443
   C  18    0.0962491976
   O  19   -0.2250938022
   C  20    0.1026451695
   C  21    0.2099496426
   O  22   -0.2882089485


BOND ANGLES
   2    1    6  Car  Nar  Car    120.001
   1    2    3  Nar  Car  Car    120.001
   2    3    4  Car  Car  Car    119.999
   3    4    5  Car  Car  Car    120.001
   4    5    6  Car  Car  Car    120.001
   4    5    7  Car  Car  Car    120.001
   6    5    7  Car  Car  Car    119.999
   1    6    5  Nar  Car  Car    119.999
   5    6   10  Car  Car  Car    120.001
   1    6   10  Nar  Car  Car    120.001
   5    7    8  Car  Car  Car    120.001
   7    8    9  Car  Car  Car    120.001
   7    8   11  Car  Car   C2    120.001
   9    8   11  Car  Car   C2    119.999
   8    9   10  Car  Car  Car    119.999
   6   10    9  Car  Car  Car    120.001
   8   11   12  Car   C2  Nam    120.001
   8   11   13  Car   C2   O2    135.000
  12   11   13  Nam   C2   O2    105.000
  11   12   14   C2  Nam   C3    120.001
  11   12   18   C2  Nam   C3    120.001
  14   12   18   C3  Nam   C3    119.999
  12   14   15  Nam   C3   C3    120.001
  14   15   16   C3   C3   C3    120.001
  15   16   17   C3   C3   C3    119.999
  15   16   19   C3   C3   O3     60.001
  15   16   20   C3   C3   C3    164.994
  17   16   19   C3   C3   O3    179.974
  17   16   20   C3   C3   C3     75.007
  19   16   20   O3   C3   C3    104.993
  16   17   18   C3   C3   C3    120.001
  12   18   17  Nam   C3   C3    120.001
  16   20   21   C3   C3   C2    120.014
  20   21   22   C3   C2   O2    120.014


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