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naphthalene-1-carboxylic acid
naphthalene-1-carboxylic acid ID: AN-11495
CAS:86-55-5
Supplier:AN PharmaTech Co Ltd

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SMILES:OC(=O)c1c2c(ccc1)cccc2	6847
FORMULA: C11H8O2
MASS: 172.1800
EXACT MASS: 172.0524295
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    2.6457     2.0000     0.0000 
   C   4    3.4641     3.0000     1.0000     0.0000 
   C   5    1.7320     1.7320     1.0000     1.7320     0.0000 
   C   6    3.6055     3.6055     1.7320     1.0000     2.0000     0.0000 
   C   7    3.0072     1.7165     1.0417     1.7761     1.7603     2.6903 
   C   8    4.4033     3.6459     1.7760     1.0416     2.6902     1.7603 
   C   9    2.0000     2.6457     1.7320     2.0000     1.0000     1.7320 
   C  10    3.0000     3.4641     2.0000     1.7320     1.7320     1.0000 
   C  11    4.0488     2.6754     1.8002     2.0694     2.7088     3.0694 
   C  12    4.6477     3.5165     2.0694     1.8002     3.0694     2.7088 
   C  13    1.0000     1.0000     1.7320     2.6457     1.0000     3.0000 
   H  14    4.2100     4.2100     2.2901     1.4158     2.6200     0.6200 
   H  15    2.7518     1.2251     1.4559     2.3301     1.8711     3.1812 
   H  16    4.9111     4.2482     2.3300     1.4559     3.1811     1.8710 
   H  17    1.7732     2.8291     2.2900     2.6199     1.4157     2.2900 
   H  18    3.3533     4.0130     2.6199     2.2900     2.2900     1.4157 
   H  19    4.3962     2.8697     2.3594     2.6893     3.2062     3.6893 
   H  20    5.2588     4.0699     2.6893     2.3594     3.6893     3.2062 
   H  21    0.6200     1.8396     3.1407     4.0130     2.2901     4.2100 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0693     0.0000 
   C   9    2.6799     3.0415     0.0000 
   C  10    3.0416     2.6799     1.0000     0.0000 
   C  11    1.0417     1.8001     3.5322     3.6767     0.0000 
   C  12    1.8002     1.0416     3.6767     3.5322     1.0416     0.0000 
   C  13    2.0073     3.5080     1.7320     2.6457     3.0490     3.6691 
   H  14    3.1851     1.8548     2.2901     1.4158     3.4192     2.8838 
   H  15    0.6200     2.6893     2.8621     3.3913     1.4560     2.3594 
   H  16    2.6893     0.6200     3.3912     2.8620     2.3593     1.4559 
   H  17    3.1709     3.6615     0.6200     1.4158     4.0793     4.2811 
   H  18    3.6615     3.1709     1.4158     0.6200     4.2811     4.0793 
   H  19    1.4559     2.3593     4.0814     4.2806     0.6200     1.4558 
   H  20    2.3594     1.4558     4.2806     4.0814     1.4558     0.6200 
   H  21    3.3533     4.9149     2.6200     3.6200     4.3854     5.0726 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    3.6200     0.0000 
   H  15    1.7865     3.7143     0.0000 
   H  16    4.0532     1.7531     3.3093     0.0000 
   H  17    1.8396     2.8059     3.2668     4.0041     0.0000 
   H  18    3.1407     1.6199     4.0041     3.2668     1.6200     0.0000 
   H  19    3.4079     4.0334     1.6658     2.8788     4.6048     4.8890 
   H  20    4.2751     3.2971     2.8788     1.6658     4.8890     4.6048 
   H  21    1.4158     4.8185     3.0009     5.4456     2.3716     3.9665 

              H  19      H  20      H  21
              ---------------------------------
   H  19    0.0000 
   H  20    1.6658     0.0000 
   H  21    4.6667     5.6721     0.0000 



ATOMIC CHARGES
   O   1   -0.4771113412
   O   2   -0.2451096445
   C   3   -0.0039207122
   C   4   -0.0170992529
   C   5    0.0665095390
   C   6   -0.0539887900
   C   7   -0.0532453157
   C   8   -0.0540090816
   C   9   -0.0471632624
   C  10   -0.0603914479
   C  11   -0.0611459375
   C  12   -0.0611660836
   C  13    0.3373942468
   H  14    0.0623621647
   H  15    0.0623824388
   H  16    0.0623619376
   H  17    0.0625826294
   H  18    0.0617967085
   H  19    0.0617765247
   H  20    0.0617762962
   H  21    0.2954083838


BOND ANGLES
  13    1   21   C2   O3   HO    120.001
   4    3    5  Car  Car  Car    120.001
   4    3    7  Car  Car  Car    120.884
   5    3    7  Car  Car  Car    119.116
   3    4    6  Car  Car  Car    120.001
   3    4    8  Car  Car  Car    120.879
   6    4    8  Car  Car  Car    119.120
   3    5    9  Car  Car  Car    119.999
   3    5   13  Car  Car   C2    120.001
   9    5   13  Car  Car   C2    120.001
   4    6   10  Car  Car  Car    119.999
   4    6   14  Car  Car   HC    120.001
  10    6   14  Car  Car   HC    120.001
   3    7   11  Car  Car  Car    119.556
   3    7   15  Car  Car   HC    120.218
  11    7   15  Car  Car   HC    120.225
   4    8   12  Car  Car  Car    119.566
   4    8   16  Car  Car   HC    120.214
  12    8   16  Car  Car   HC    120.221
   5    9   10  Car  Car  Car    120.001
   5    9   17  Car  Car   HC    119.998
  10    9   17  Car  Car   HC    120.002
   6   10    9  Car  Car  Car    120.001
   6   10   18  Car  Car   HC    119.998
   9   10   18  Car  Car   HC    120.002
   7   11   12  Car  Car  Car    119.560
   7   11   19  Car  Car   HC    120.215
  12   11   19  Car  Car   HC    120.225
   8   12   11  Car  Car  Car    119.555
   8   12   20  Car  Car   HC    120.220
  11   12   20  Car  Car   HC    120.225
   1   13    2   O3   C2   O2    119.999
   1   13    5   O3   C2  Car    120.001
   2   13    5   O2   C2  Car    120.001


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