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7-methoxytetralin-1-carboxylic acid
7-methoxytetralin-1-carboxylic acid ID: AN-3108
CAS:85858-95-3
Supplier:AN PharmaTech Co Ltd

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SMILES:OC(=O)C1CCCc2c1cc(OC)cc2	13277484
FORMULA: C12H14O3
MASS: 206.2378
EXACT MASS: 206.0942943
INTERATOMIC DISTANCES

              O   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.6372     0.0000 
   O   3    1.7320     3.0456     0.0000 
   C   4    1.7320     3.5302     1.7320     0.0000 
   C   5    2.0000     4.4272     2.6457     1.0000     0.0000 
   C   6    3.0000     4.6528     3.4641     1.7320     1.0000     0.0000 
   C   7    3.6055     4.0693     3.6055     2.0000     1.7320     1.0000 
   C   8    2.6457     2.7152     2.0000     1.0000     1.7320     2.0000 
   C   9    3.4641     3.0693     3.0000     1.7320     2.0000     1.7320 
   C  10    3.0072     1.7701     1.7165     1.7603     2.6799     3.0416 
   C  11    4.4033     2.7151     3.6459     2.6902     3.0415     2.6799 
   C  12    1.0000     3.6625     1.0000     1.0000     1.7320     2.6457 
   C  13    4.0488     1.0000     2.6754     2.7088     3.5322     3.6767 
   C  14    4.6477     1.7702     3.5165     3.0694     3.6767     3.5322 
   C  15    5.6215     1.0001     4.0456     4.4234     5.2642     5.3634 
   H  16    1.8397     3.0067     1.2346     0.6201     1.6200     2.2901 
   H  17    2.1943     5.0464     3.1512     1.5967     0.6200     1.0813 
   H  18    1.4332     4.6085     2.4059     1.0812     0.6200     1.5967 
   H  19    3.5889     5.0669     4.0760     2.3451     1.5967     0.6200 
   H  20    2.9561     5.2032     3.7220     2.0295     1.0812     0.6200 
   H  21    4.1712     4.0065     4.0023     2.5068     2.3451     1.5968 
   H  22    4.0023     4.6561     4.1712     2.5068     2.0295     1.0812 
   H  23    2.7518     1.8858     1.2251     1.8711     2.8621     3.3913 
   H  24    4.9111     3.2148     4.2482     3.1811     3.3912     2.8620 
   H  25    5.2588     1.8859     4.0699     3.6893     4.2806     4.0814 
   H  26    0.6200     4.8701     1.8396     2.2901     2.6200     3.6200 
   H  27    5.7537     1.1766     4.0992     4.7065     5.6006     5.7878 
   H  28    6.2342     1.6200     4.6655     4.9975     5.8090     5.8467 
   H  29    5.5558     1.1767     4.0864     4.2132     4.9824     4.9803 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.0000     1.0000     0.0000 
   C  10    2.6903     1.0417     1.7761     0.0000 
   C  11    1.7603     1.7760     1.0416     2.0693     0.0000 
   C  12    3.0000     1.7320     2.6457     2.0073     3.5080     0.0000 
   C  13    3.0694     1.8002     2.0694     1.0417     1.8001     3.0490 
   C  14    2.7088     2.0694     1.8002     1.8002     1.0416     3.6691 
   C  15    4.6558     3.5322     3.6785     2.6864     3.0659     4.6381 
   H  16    2.3716     0.8743     1.8397     1.2536     2.6444     0.8743 
   H  17    2.0296     2.3451     2.5068     3.2997     3.5372     2.1828 
   H  18    2.3451     2.0294     2.5067     2.8384     3.5407     1.4155 
   H  19    1.0812     2.5067     2.0294     3.5408     2.8384     3.2657 
   H  20    1.5968     2.5068     2.3451     3.5372     3.2997     2.8113 
   H  21    0.6200     2.0295     1.0812     2.8551     1.4308     3.4977 
   H  22    0.6199     2.3450     1.5967     3.3102     2.2029     3.4977 
   H  23    3.1812     1.4559     2.3301     0.6200     2.6893     1.7865 
   H  24    1.8710     2.3300     1.4559     2.6893     0.6200     4.0532 
   H  25    3.2062     2.6893     2.3594     2.3594     1.4558     4.2751 
   H  26    4.2100     3.1407     4.0130     3.3533     4.9149     1.4158 
   H  27    5.1394     3.8814     4.1469     2.9462     3.6180     4.7979 
   H  28    5.0846     4.0798     4.1333     3.2791     3.4149     5.2475 
   H  29    4.2082     3.2644     3.2611     2.5539     2.5453     4.5577 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0416     0.0000 
   C  15    1.7320     2.0245     0.0000 
   H  16    2.2707     2.8080     3.9396     0.0000 
   H  17    4.1447     4.2422     5.8763     2.2128     0.0000 
   H  18    3.7860     4.0730     5.5042     1.6309     0.7970     0.0000 
   H  19    4.0730     3.7860     5.7079     2.8867     1.5279     2.1652 
   H  20    4.2421     4.1447     5.9463     2.6367     0.7847     1.5278 
   H  21    3.0207     2.4601     4.4728     2.7883     2.6464     2.9532 
   H  22    3.6571     3.2097     5.1978     2.9378     2.1562     2.6462 
   H  23    1.4560     2.3594     2.8754     1.2637     3.4673     2.8880 
   H  24    2.3593     1.4559     3.4292     3.2042     3.8235     3.9377 
   H  25    1.4558     0.6200     1.8116     3.4195     4.8362     4.6889 
   H  26    4.3854     5.0726     5.8679     2.2901     2.7951     2.0484 
   H  27    2.1114     2.5842     0.6200     4.1762     6.2191     5.7840 
   H  28    2.2900     2.3878     0.6200     4.5323     6.4151     6.0758 
   H  29    1.5200     1.5127     0.6200     3.7907     5.5814     5.2826 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    1.5278     2.1653     0.0000 
   H  22    0.7846     1.5278     0.7971     0.0000 
   H  23    3.9378     3.8235     3.4100     3.7977     0.0000 
   H  24    2.8880     3.4673     1.3661     2.1588     3.3093     0.0000 
   H  25    4.2871     4.6991     2.8758     3.6571     2.8788     1.6658 
   H  26    4.2079     3.5650     4.7657     4.6186     3.0009     5.4456 
   H  27    6.1700     6.3522     5.0008     5.7018     3.0114     4.0151 
   H  28    6.1536     6.4419     4.8437     5.5974     3.4919     3.6941 
   H  29    5.2782     5.5799     3.9714     4.7215     2.8700     2.8577 

              H  25      H  26      H  27      H  28      H  29
              -------------------------------------------------------
   H  25    0.0000 
   H  26    5.6721     0.0000 
   H  27    2.4222     5.9387     0.0000 
   H  28    2.0288     6.4867     0.8768     0.0000 
   H  29    1.2106     5.8621     1.2399     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4801917736
   O   2   -0.4951018654
   O   3   -0.2503348110
   C   4    0.0816080766
   C   5   -0.0357237563
   C   6   -0.0479987654
   C   7   -0.0273678873
   C   8   -0.0270593241
   C   9   -0.0431706490
   C  10   -0.0157304010
   C  11   -0.0548405924
   C  12    0.3122064801
   C  13    0.1203917672
   C  14   -0.0196802209
   C  15    0.0787863279
   H  16    0.0462306815
   H  17    0.0276363407
   H  18    0.0276363407
   H  19    0.0268697086
   H  20    0.0268697086
   H  21    0.0313261569
   H  22    0.0313261569
   H  23    0.0657035739
   H  24    0.0621501290
   H  25    0.0654087155
   H  26    0.2950704286
   H  27    0.0659931513
   H  28    0.0659931513
   H  29    0.0659931513


BOND ANGLES
  12    1   26   C2   O3   HO    120.001
  13    2   15  Car   O3   C3    119.994
   5    4    8   C3   C3  Car    119.999
   5    4   12   C3   C3   C2    120.001
   5    4   16   C3   C3   HC    179.974
   8    4   12  Car   C3   C2    120.001
   8    4   16  Car   C3   HC     59.998
  12    4   16   C2   C3   HC     60.003
   4    5    6   C3   C3   C3    120.001
   4    5   17   C3   C3   HC    159.993
   4    5   18   C3   C3   HC     79.995
   6    5   17   C3   C3   HC     80.006
   6    5   18   C3   C3   HC    160.004
  17    5   18   HC   C3   HC     79.998
   5    6    7   C3   C3   C3    120.001
   5    6   19   C3   C3   HC    160.004
   5    6   20   C3   C3   HC     79.997
   7    6   19   C3   C3   HC     79.995
   7    6   20   C3   C3   HC    160.002
  19    6   20   HC   C3   HC     80.007
   6    7    9   C3   C3  Car    119.999
   6    7   21   C3   C3   HC    160.009
   6    7   22   C3   C3   HC     80.000
   9    7   21  Car   C3   HC     79.993
   9    7   22  Car   C3   HC    160.002
  21    7   22   HC   C3   HC     80.009
   4    8    9   C3  Car  Car    120.001
   4    8   10   C3  Car  Car    119.116
   9    8   10  Car  Car  Car    120.884
   7    9    8   C3  Car  Car    120.001
   7    9   11   C3  Car  Car    119.120
   8    9   11  Car  Car  Car    120.879
   8   10   13  Car  Car  Car    119.556
   8   10   23  Car  Car   HC    120.218
  13   10   23  Car  Car   HC    120.225
   9   11   14  Car  Car  Car    119.566
   9   11   24  Car  Car   HC    120.214
  14   11   24  Car  Car   HC    120.221
   1   12    3   O3   C2   O2    119.999
   1   12    4   O3   C2   C3    120.001
   3   12    4   O2   C2   C3    120.001
   2   13   10   O3  Car  Car    120.213
   2   13   14   O3  Car  Car    120.227
  10   13   14  Car  Car  Car    119.560
  11   14   13  Car  Car  Car    119.555
  11   14   25  Car  Car   HC    120.220
  13   14   25  Car  Car   HC    120.225
   2   15   27   O3   C3   HC     89.998
   2   15   28   O3   C3   HC    179.974
   2   15   29   O3   C3   HC     90.002
  27   15   28   HC   C3   HC     90.000
  27   15   29   HC   C3   HC    179.974
  28   15   29   HC   C3   HC     90.000


TORSION ANGLES
  26    1   12    3      0.026
  26    1   12    4    179.974
  15    2   13   10    179.974
  15    2   13   14      0.026
  13    2   15   27    179.974
  13    2   15   28    179.974
  13    2   15   29      0.026
   8    4    5    6      0.026
   8    4    5   17    179.974
   8    4    5   18    179.974
  12    4    5    6    179.974
  12    4    5   17      0.026
  12    4    5   18      0.026
  16    4    5    6      0.026
  16    4    5   17    179.974
  16    4    5   18    179.974
   5    4    8    9      0.026
   5    4    8   10    179.974
  12    4    8    9    179.974
  12    4    8   10      0.026
  16    4    8    9    179.974
  16    4    8   10      0.026
   5    4   12    1      0.026
   5    4   12    3    179.974
   8    4   12    1    179.974
   8    4   12    3      0.026
  16    4   12    1    179.974
  16    4   12    3      0.026
   4    5    6    7      0.026
   4    5    6   19    179.974
   4    5    6   20    179.974
  17    5    6    7    179.974
  17    5    6   19      0.026
  17    5    6   20      0.026
  18    5    6    7    179.974
  18    5    6   19      0.026
  18    5    6   20      0.026
   5    6    7    9      0.026
   5    6    7   21    179.974
   5    6    7   22    179.974
  19    6    7    9    179.974
  19    6    7   21      0.026
  19    6    7   22      0.026
  20    6    7    9    179.974
  20    6    7   21      0.026
  20    6    7   22      0.026
   6    7    9    8      0.026
   6    7    9   11    179.974
  21    7    9    8    179.974
  21    7    9   11      0.026
  22    7    9    8    179.974
  22    7    9   11      0.026
   4    8    9    7      0.026
   4    8    9   11    179.974
  10    8    9    7    179.974
  10    8    9   11      0.026
   4    8   10   13    179.974
   4    8   10   23      0.026
   9    8   10   13      0.026
   9    8   10   23    179.974
   7    9   11   14    179.974
   7    9   11   24      0.026
   8    9   11   14      0.026
   8    9   11   24    179.974
   8   10   13    2    179.974
   8   10   13   14      0.026
  23   10   13    2      0.026
  23   10   13   14    179.974
   9   11   14   13      0.026
   9   11   14   25    179.974
  24   11   14   13    179.974
  24   11   14   25      0.026
   2   13   14   11    179.974
   2   13   14   25      0.026
  10   13   14   11      0.026
  10   13   14   25    179.974


CHIRAL ATOMS
  10   13   14   25    179.974