Sign In Join Free

Products Information

4-(2-naphthyl)butanoic acid
4-(2-naphthyl)butanoic acid ID: AN-47611
CAS:782-28-5
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:OC(=O)CCCc1cc2c(cc1)cccc2	220395
FORMULA: C14H14O2
MASS: 214.2598
EXACT MASS: 214.0993797
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7321     0.0000 
   C   3    3.4641     2.9999     0.0000 
   C   4    4.3590     3.6055     1.0001     0.0000 
   C   5    2.6458     2.0000     1.0000     1.7321     0.0000 
   C   6    6.0828     5.2915     2.6458     1.7320     3.4641     0.0000 
   C   7    5.1962     4.5826     1.7321     1.0000     2.6458     1.0000 
   C   8    6.2450     5.1961     3.0000     2.0000     3.6055     1.0000 
   C   9    1.7321     1.7320     1.7320     2.6458     1.0000     4.3589 
   C  10    4.5826     3.4641     1.7321     1.0000     2.0000     2.0000 
   C  11    5.5678     4.3589     2.6458     1.7320     3.0000     1.7320 
   C  12    6.9563     6.2805     3.4923     2.6799     4.3908     1.0417 
   C  13    7.2477     6.1135     4.0416     3.0416     4.6204     1.7761 
   C  14    7.8768     7.0702     4.4241     3.5321     5.2641     1.8001 
   C  15    8.0079     6.9961     4.6536     3.6766     5.3622     2.0693 
   C  16    1.0001     1.0000     2.6457     3.4641     1.7320     5.1961 
   H  17    3.1022     2.9561     0.6200     1.5968     1.0813     3.1512 
   H  18    3.8918     3.5889     0.6201     1.0813     1.5968     2.4059 
   H  19    3.1512     2.1943     1.0812     1.4156     0.6199     3.1022 
   H  20    2.4060     1.4332     1.5967     2.1829     0.6199     3.8917 
   H  21    5.2331     4.8212     1.8397     1.4158     2.8292     1.4158 
   H  22    1.4157     2.0296     2.1828     3.1512     1.5967     4.8281 
   H  23    2.1829     2.3451     1.4156     2.4060     1.0813     4.0507 
   H  24    4.2029     2.9435     1.8397     1.4158     1.7732     2.6200 
   H  25    5.8194     4.4726     3.1408     2.2901     3.3533     2.2901 
   H  26    6.9798     6.4532     3.5458     2.8620     4.5015     1.4559 
   H  27    7.4388     6.1915     4.3808     3.3912     4.8552     2.3300 
   H  28    8.3997     7.6489     4.9367     4.0814     5.8094     2.3594 
   H  29    8.5957     7.5393     5.2634     4.2806     5.9511     2.6893 
   H  30    0.6200     1.8397     4.0130     4.8708     3.1408     6.6018 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    3.4641     4.5826     0.0000 
   C  10    1.7320     1.7320     3.0000     0.0000 
   C  11    2.0000     1.0000     4.0000     1.0000     0.0000 
   C  12    1.7603     1.7761     5.2242     3.0416     2.6903     0.0000 
   C  13    2.6903     1.0417     5.6064     2.6799     1.7603     2.0694 
   C  14    2.7087     2.0693     6.1488     3.6766     3.0693     1.0416 
   C  15    3.0693     1.8001     6.3159     3.5321     2.7087     1.8001 
   C  16    4.3589     5.2915     1.0000     3.6055     4.5826     6.1135 
   H  17    2.1829     3.5889     1.4156     2.3452     3.2657     3.9154 
   H  18    1.4156     2.9561     2.1829     2.0296     2.8114     3.1247 
   H  19    2.4060     3.1102     1.5967     1.4333     2.4267     4.0863 
   H  20    3.1512     3.8981     1.0812     2.1944     3.1671     4.8626 
   H  21    0.6200     2.2901     3.5191     2.2901     2.6200     1.8548 
   H  22    3.8917     5.1245     0.6200     3.5889     4.5875     5.6398 
   H  23    3.1022     4.3998     0.6200     2.9562     3.9400     4.8456 
   H  24    2.2901     2.2901     2.7430     0.6201     1.4158     3.6616 
   H  25    2.6200     1.4158     4.3433     1.4158     0.6200     3.1851 
   H  26    1.8710     2.3300     5.2578     3.3912     3.1811     0.6199 
   H  27    3.1811     1.4559     5.8535     2.8620     1.8710     2.6893 
   H  28    3.2062     2.6893     6.6680     4.2806     3.6893     1.4559 
   H  29    3.6893     2.3594     6.9133     4.0814     3.2062     2.3594 
   H  30    5.7415     6.7055     2.2901     5.0105     5.9770     7.5010 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.8001     0.0000 
   C  15    1.0416     1.0416     0.0000 
   C  16    6.2805     6.9961     7.0702     0.0000 
   H  17    4.6298     4.8906     5.1952     2.4059     0.0000 
   H  18    3.9835     4.1118     4.4698     3.1512     0.7971     0.0000 
   H  19    4.0990     4.8908     4.8961     2.1828     1.4515     1.6889 
   H  20    4.8732     5.6843     5.6889     1.4155     1.6888     2.2064 
   H  21    3.1851     2.8837     3.4191     4.4726     2.1355     1.3414 
   H  22    6.1573     6.5980     6.8268     1.0813     1.7320     2.5291 
   H  23    5.4392     5.8105     6.0691     1.5967     0.9350     1.7321 
   H  24    3.1710     4.2811     4.0793     3.2069     2.3980     2.2861 
   H  25    1.8548     3.4191     2.8837     4.8212     3.7575     3.3701 
   H  26    2.6893     1.4558     2.3593     6.1915     3.8876     3.0915 
   H  27    0.6199     2.3593     1.4558     6.4532     4.9875     4.3954 
   H  28    2.3594     0.6201     1.4559     7.5393     5.3709     4.5805 
   H  29    1.4559     1.4559     0.6201     7.6489     5.8104     5.0887 
   H  30    7.6890     8.4008     8.4859     1.4158     3.6870     4.4691 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7970     0.0000 
   H  21    2.7170     3.3946     0.0000 
   H  22    2.2063     1.6888     3.8653     0.0000 
   H  23    1.6888     1.4515     3.0690     0.7970     0.0000 
   H  24    1.1541     1.7992     2.8059     3.3572     2.8259     0.0000 
   H  25    2.7467     3.4185     3.2400     4.9496     4.3563     1.6200 
   H  26    4.2751     5.0212     1.7531     5.6183     4.8217     4.0042 
   H  27    4.2945     5.0377     3.7142     6.4286     5.7456     3.2669 
   H  28    5.4615     6.2508     3.2971     7.0935     6.3002     4.8891 
   H  29    5.4691     6.2575     4.0334     7.4318     6.6788     4.6049 
   H  30    3.5955     2.8161     5.8080     2.0285     2.7806     4.5826 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    3.7142     0.0000 
   H  27    1.7531     3.3092     0.0000 
   H  28    4.0334     1.6658     2.8788     0.0000 
   H  29    3.2971     2.8788     1.6658     1.6658     0.0000 
   H  30    6.1810     7.5478     7.8445     8.9360     9.0638     0.0000 




ATOMIC CHARGES
   O   1   -0.4806104451
   O   2   -0.2510214598
   C   3   -0.0271630393
   C   4   -0.0467525194
   C   5   -0.0389915968
   C   6   -0.0176262326
   C   7   -0.0508456186
   C   8   -0.0178664480
   C   9    0.0450722182
   C  10   -0.0579809054
   C  11   -0.0537731579
   C  12   -0.0540215842
   C  13   -0.0540297226
   C  14   -0.0611664479
   C  15   -0.0611665514
   C  16    0.3047019258
   H  17    0.0313293113
   H  18    0.0313293113
   H  19    0.0273520698
   H  20    0.0273520698
   H  21    0.0626328258
   H  22    0.0377508909
   H  23    0.0377508909
   H  24    0.0620469470
   H  25    0.0623700167
   H  26    0.0623618077
   H  27    0.0623617049
   H  28    0.0617762949
   H  29    0.0617762945
   H  30    0.2950511498


BOND ANGLES
  16    1   30   C2   O3   HO    120.000
   4    3    5  Car   C3   C3    120.001
   4    3   17  Car   C3   HC    159.993
   4    3   18  Car   C3   HC     79.996
   5    3   17   C3   C3   HC     80.006
   5    3   18   C3   C3   HC    160.003
  17    3   18   HC   C3   HC     79.997
   3    4    7   C3  Car  Car    120.001
   3    4   10   C3  Car  Car    119.998
   7    4   10  Car  Car  Car    120.001
   3    5    9   C3   C3   C3    119.999
   3    5   19   C3   C3   HC     80.000
   3    5   20   C3   C3   HC    160.002
   9    5   19   C3   C3   HC    160.002
   9    5   20   C3   C3   HC     80.000
  19    5   20   HC   C3   HC     80.002
   7    6    8  Car  Car  Car    120.001
   7    6   12  Car  Car  Car    119.116
   8    6   12  Car  Car  Car    120.884
   4    7    6  Car  Car  Car    119.999
   4    7   21  Car  Car   HC    120.001
   6    7   21  Car  Car   HC    120.001
   6    8   11  Car  Car  Car    120.001
   6    8   13  Car  Car  Car    120.884
  11    8   13  Car  Car  Car    119.116
   5    9   16   C3   C3   C2    119.999
   5    9   22   C3   C3   HC    159.996
   5    9   23   C3   C3   HC     80.006
  16    9   22   C2   C3   HC     80.006
  16    9   23   C2   C3   HC    159.996
  22    9   23   HC   C3   HC     79.990
   4   10   11  Car  Car  Car    120.001
   4   10   24  Car  Car   HC    119.997
  11   10   24  Car  Car   HC    120.002
   8   11   10  Car  Car  Car    119.999
   8   11   25  Car  Car   HC    120.001
  10   11   25  Car  Car   HC    120.001
   6   12   14  Car  Car  Car    119.554
   6   12   26  Car  Car   HC    120.218
  14   12   26  Car  Car   HC    120.228
   8   13   15  Car  Car  Car    119.554
   8   13   27  Car  Car   HC    120.218
  15   13   27  Car  Car   HC    120.228
  12   14   15  Car  Car  Car    119.563
  12   14   28  Car  Car   HC    120.217
  15   14   28  Car  Car   HC    120.221
  13   15   14  Car  Car  Car    119.563
  13   15   29  Car  Car   HC    120.217
  14   15   29  Car  Car   HC    120.221
   1   16    2   O3   C2   O2    119.998
   1   16    9   O3   C2   C3    120.001
   2   16    9   O2   C2   C3    120.001


TORSION ANGLES
  30    1   16    2      0.026
  30    1   16    9    179.974
   5    3    4    7    179.974
   5    3    4   10      0.026
  17    3    4    7      0.026
  17    3    4   10    179.974
  18    3    4    7      0.026
  18    3    4   10    179.974
   4    3    5    9    179.974
   4    3    5   19      0.026
   4    3    5   20      0.026
  17    3    5    9      0.026
  17    3    5   19    179.974
  17    3    5   20    179.974
  18    3    5    9      0.026
  18    3    5   19    179.974
  18    3    5   20    179.974
   3    4    7    6    179.974
   3    4    7   21      0.026
  10    4    7    6      0.026
  10    4    7   21    179.974
   3    4   10   11    179.974
   3    4   10   24      0.026
   7    4   10   11      0.026
   7    4   10   24    179.974
   3    5    9   16    179.974
   3    5    9   22      0.026
   3    5    9   23      0.026
  19    5    9   16      0.026
  19    5    9   22    179.974
  19    5    9   23    179.974
  20    5    9   16      0.026
  20    5    9   22    179.974
  20    5    9   23    179.974
   8    6    7    4      0.026
   8    6    7   21    179.974
  12    6    7    4    179.974
  12    6    7   21      0.026
   7    6    8   11      0.026
   7    6    8   13    179.974
  12    6    8   11    179.974
  12    6    8   13      0.026
   7    6   12   14    179.974
   7    6   12   26      0.026
   8    6   12   14      0.026
   8    6   12   26    179.974
   6    8   11   10      0.026
   6    8   11   25    179.974
  13    8   11   10    179.974
  13    8   11   25      0.026
   6    8   13   15      0.026
   6    8   13   27    179.974
  11    8   13   15    179.974
  11    8   13   27      0.026
   5    9   16    1    179.974
   5    9   16    2      0.026
  22    9   16    1      0.026
  22    9   16    2    179.974
  23    9   16    1      0.026
  23    9   16    2    179.974
   4   10   11    8      0.026
   4   10   11   25    179.974
  24   10   11    8    179.974
  24   10   11   25      0.026
   6   12   14   15      0.026
   6   12   14   28    179.974
  26   12   14   15    179.974
  26   12   14   28      0.026
   8   13   15   14      0.026
   8   13   15   29    179.974
  27   13   15   14    179.974
  27   13   15   29      0.026
  12   14   15   13      0.026
  12   14   15   29    179.974
  28   14   15   13    179.974
  28   14   15   29      0.026