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2-(1-naphthyl)acetic acid
2-(1-naphthyl)acetic acid ID: AN-15632
CAS:86-87-3
Supplier:AN PharmaTech Co Ltd

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SMILES:OC(=O)Cc1c2c(ccc1)cccc2	6862
FORMULA: C12H10O2
MASS: 186.2066
EXACT MASS: 186.0680796
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   C   3    3.4641     3.0000     0.0000 
   C   4    2.6457     2.0000     1.0001     0.0000 
   C   5    4.3589     3.6056     1.0000     1.7321     0.0000 
   C   6    1.7320     1.7320     1.7321     1.0000     2.6458     0.0000 
   C   7    3.0000     1.7320     1.7321     1.0000     2.0000     1.7320 
   C   8    3.6019     3.6230     1.0416     1.7603     1.7761     2.0073 
   C   9    4.5826     3.4641     1.7321     2.0000     1.0001     3.0000 
   C  10    5.2401     4.6263     1.7760     2.6902     1.0416     3.5080 
   C  11    4.0000     2.6457     2.0000     1.7320     1.7321     2.6457 
   C  12    4.6208     4.6402     1.8001     2.7088     2.0693     3.0490 
   C  13    5.3519     5.0693     2.0693     3.0694     1.8001     3.6691 
   C  14    1.0000     1.0000     2.6458     1.7320     3.4641     1.0000 
   H  15    1.4156     2.0295     2.1829     1.5967     3.1512     0.6200 
   H  16    2.1828     2.3451     1.4156     1.0813     2.4060     0.6200 
   H  17    2.7431     1.2347     2.2901     1.4157     2.6200     1.8396 
   H  18    3.2036     3.5019     1.4559     1.8711     2.3300     1.7865 
   H  19    5.1927     4.0130     2.2901     2.6200     1.4158     3.6200 
   H  20    5.7817     5.0497     2.3299     3.1811     1.4558     4.0532 
   H  21    4.3433     2.8292     2.6200     2.2900     2.2901     3.1407 
   H  22    4.8642     5.0700     2.3593     3.2062     2.6893     3.4079 
   H  23    5.9431     5.6892     2.6892     3.6893     2.3593     4.2751 
   H  24    0.6200     1.8397     4.0130     3.1407     4.8708     2.2900 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6799     0.0000 
   C   9    1.7320     2.6903     0.0000 
   C  10    3.0415     2.0693     1.7603     0.0000 
   C  11    1.0000     3.0416     1.0000     2.6799     0.0000 
   C  12    3.5322     1.0417     3.0694     1.8001     3.6767     0.0000 
   C  13    3.6767     1.8002     2.7088     1.0416     3.5322     1.0416 
   C  14    2.0000     3.0072     3.6055     4.4033     3.0000     4.0488 
   H  15    2.3451     2.1891     3.5889     3.9345     3.2657     3.2052 
   H  16    2.0296     1.4341     2.9561     3.1446     2.8114     2.4711 
   H  17    0.6200     3.1709     2.2900     3.6615     1.4158     4.0793 
   H  18    2.8621     0.6200     3.1812     2.6893     3.3913     1.4560 
   H  19    2.2901     3.1851     0.6200     1.8548     1.4158     3.4192 
   H  20    3.3912     2.6893     1.8710     0.6200     2.8620     2.3593 
   H  21    1.4158     3.6615     1.4157     3.1709     0.6200     4.2811 
   H  22    4.0814     1.4559     3.6893     2.3593     4.2806     0.6200 
   H  23    4.2806     2.3593     3.2062     1.4559     4.0814     1.4557 
   H  24    3.3533     4.2079     5.0104     5.7857     4.3433     5.2322 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.6477     0.0000 
   H  15    3.9564     1.0813     0.0000 
   H  16    3.1700     1.5967     0.7970     0.0000 
   H  17    4.2811     1.7732     2.3980     2.2860     0.0000 
   H  18    2.3594     2.7518     1.7985     1.1667     3.2668     0.0000 
   H  19    2.8838     4.2100     4.2079     3.5651     2.8059     3.7143 
   H  20    1.4559     4.9111     4.5086     3.7264     4.0041     3.3093 
   H  21    4.0793     3.3533     3.7574     3.3700     1.6200     4.0041 
   H  22    1.4558     4.3962     3.4641     2.7994     4.6048     1.6658 
   H  23    0.6199     5.2588     4.5391     3.7605     4.8890     2.8788 
   H  24    5.9424     1.4158     2.0285     2.7805     3.0000     3.8215 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    1.7531     0.0000 
   H  21    1.6199     3.2668     0.0000 
   H  22    4.0334     2.8788     4.8890     0.0000 
   H  23    3.2972     1.6658     4.6048     1.6657     0.0000 
   H  24    5.6083     6.3103     4.6200     5.4833     6.5390     0.0000 




ATOMIC CHARGES
   O   1   -0.4803844652
   O   2   -0.2506511613
   C   3   -0.0141875739
   C   4   -0.0290599097
   C   5   -0.0176109768
   C   6    0.0704438850
   C   7   -0.0574573468
   C   8   -0.0537575487
   C   9   -0.0540129986
   C  10   -0.0540213511
   C  11   -0.0608973679
   C  12   -0.0611580675
   C  13   -0.0611663411
   C  14    0.3090841260
   H  15    0.0426425714
   H  16    0.0426425714
   H  17    0.0620593546
   H  18    0.0623702594
   H  19    0.0623619119
   H  20    0.0623618094
   H  21    0.0617847183
   H  22    0.0617763984
   H  23    0.0617762953
   H  24    0.2950612075


BOND ANGLES
  14    1   24   C2   O3   HO    120.002
   4    3    5  Car  Car  Car    119.998
   4    3    8  Car  Car  Car    119.116
   5    3    8  Car  Car  Car    120.886
   3    4    6  Car  Car   C3    119.998
   3    4    7  Car  Car  Car    120.001
   6    4    7   C3  Car  Car    120.001
   3    5    9  Car  Car  Car    119.998
   3    5   10  Car  Car  Car    120.882
   9    5   10  Car  Car  Car    119.120
   4    6   14  Car   C3   C2    120.001
   4    6   15  Car   C3   HC    159.996
   4    6   16  Car   C3   HC     80.006
  14    6   15   C2   C3   HC     80.004
  14    6   16   C2   C3   HC    159.993
  15    6   16   HC   C3   HC     79.990
   4    7   11  Car  Car  Car    120.001
   4    7   17  Car  Car   HC    119.998
  11    7   17  Car  Car   HC    120.002
   3    8   12  Car  Car  Car    119.554
   3    8   18  Car  Car   HC    120.221
  12    8   18  Car  Car   HC    120.225
   5    9   11  Car  Car  Car    120.001
   5    9   19  Car  Car   HC    119.998
  11    9   19  Car  Car   HC    120.001
   5   10   13  Car  Car  Car    119.563
   5   10   20  Car  Car   HC    120.216
  13   10   20  Car  Car   HC    120.221
   7   11    9  Car  Car  Car    120.001
   7   11   21  Car  Car   HC    120.002
   9   11   21  Car  Car   HC    119.998
   8   12   13  Car  Car  Car    119.560
   8   12   22  Car  Car   HC    120.215
  13   12   22  Car  Car   HC    120.225
  10   13   12  Car  Car  Car    119.555
  10   13   23  Car  Car   HC    120.228
  12   13   23  Car  Car   HC    120.217
   1   14    2   O3   C2   O2    120.001
   1   14    6   O3   C2   C3    120.001
   2   14    6   O2   C2   C3    119.999


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