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7-aminonaphthalene-1,3-disulfonic acid
7-aminonaphthalene-1,3-disulfonic acid ID: AN-42354
CAS:86-65-7
Supplier:AN PharmaTech Co Ltd

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SMILES:S(=O)(=O)(O)c1c2c(cc(S(=O)(=O)O)c1)ccc(N)c2	6851
FORMULA: C10H9NO6S2
MASS: 303.3116
EXACT MASS: 302.9871290
INTERATOMIC DISTANCES

              S   1      S   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   S   2    3.4641     0.0000 
   O   3    1.0000     4.3589     0.0000 
   O   4    4.3589     1.0000     5.1962     0.0000 
   O   5    1.0000     3.0880     1.4142     3.8476     0.0000 
   O   6    1.0000     4.0576     1.4142     5.0196     2.0000     0.0000 
   O   7    4.0576     1.0000     5.0196     1.4142     3.8730     4.4641 
   O   8    3.0881     1.0000     3.8476     1.4142     2.4641     3.8730 
   N   9    3.6625     5.6381     4.0454     6.6277     4.6340     2.7118 
   C  10    1.7320     3.0000     2.6457     4.0000     2.3942     1.5060 
   C  11    1.0000     2.6458     2.0000     3.6056     1.4142     1.4142 
   C  12    2.6457     2.6458     3.6055     3.6055     3.1196     2.5036 
   C  13    2.6458     1.0000     3.6056     2.0000     2.5036     3.1197 
   C  14    1.7321     1.7320     2.6458     2.6457     1.5060     2.3942 
   C  15    3.0000     1.7321     4.0000     2.6458     3.1623     3.1623 
   C  16    2.0072     4.0415     2.6381     5.0415     2.9238     1.2285 
   C  17    3.5081     3.4922     4.4018     4.3828     4.1020     3.1284 
   C  18    3.0489     4.6536     3.6406     5.6387     3.9532     2.2279 
   C  19    3.6691     4.4241     4.4163     5.3544     4.4490     3.0216 
   H  20    1.8397     1.8397     2.6009     2.6008     1.2564     2.6815 
   H  21    3.6200     1.8397     4.6200     2.6009     3.7556     3.7556 
   H  22    1.7865     4.3808     2.2096     5.3742     2.7744     0.8283 
   H  23    4.0532     3.5458     4.9737     4.3536     4.5754     3.7313 
   H  24    4.2751     4.9366     4.9942     5.8380     5.0675     3.5879 
   H  25    4.2660     6.0489     4.6654     7.0250     5.2283     3.3260 
   H  26    3.5456     5.8870     3.7793     6.8856     4.5417     2.5526 
   H  27    1.4158     4.4726     0.6201     5.2330     1.3894     2.0195 
   H  28    4.8708     1.4158     5.7415     0.6200     4.4191     5.4700 

              O   7      O   8      N   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    2.0000     0.0000 
   N   9    5.5706     5.8774     0.0000 
   C  10    3.1623     3.1623     2.7152     0.0000 
   C  11    3.1196     2.5036     3.5302     1.0000     0.0000 
   C  12    2.5036     3.1196     3.0693     1.0000     1.7320     0.0000 
   C  13    1.4142     1.4142     4.6529     2.0000     1.7321     1.7321 
   C  14    2.3941     1.5060     4.4273     1.7321     1.0001     2.0000 
   C  15    1.5060     2.3942     4.0693     1.7320     2.0000     1.0000 
   C  16    4.1673     4.1596     1.7702     1.0416     1.7602     1.7761 
   C  17    3.1053     4.0923     2.7153     1.7761     2.6902     1.0416 
   C  18    4.5708     4.9417     1.0000     1.8001     2.7087     2.0693 
   C  19    4.1237     4.9133     1.7702     2.0693     3.0693     1.8001 
   H  20    2.6815     1.2564     4.9377     2.2901     1.4158     2.6200 
   H  21    1.2564     2.6815     4.4106     2.2901     2.6200     1.4158 
   H  22    4.6157     4.3679     1.8858     1.4559     1.8710     2.3300 
   H  23    2.9924     4.2652     3.2148     2.3300     3.1811     1.4559 
   H  24    4.5526     5.4786     1.8859     2.6893     3.6892     2.3593 
   H  25    5.8958     6.3574     0.6200     3.2095     4.0781     3.4254 
   H  26    5.9142     6.0280     0.6200     2.8972     3.5860     3.4179 
   H  27    5.2225     3.8386     4.6654     3.1408     2.3716     4.0601 
   H  28    1.3894     2.0194     6.8877     4.3433     4.0601     3.8242 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    1.0001     1.7321     0.0000 
   C  16    3.0416     2.6799     2.6902     0.0000 
   C  17    2.6799     3.0416     1.7602     2.0694     0.0000 
   C  18    3.6767     3.5322     3.0693     1.0417     1.8002     0.0000 
   C  19    3.5322     3.6767     2.7087     1.8002     1.0417     1.0416 
   H  20    1.4158     0.6200     2.2901     3.1709     3.6615     4.0793 
   H  21    1.4158     2.2901     0.6200     3.1851     1.8547     3.4191 
   H  22    3.3913     2.8621     3.1811     0.6199     2.6893     1.4558 
   H  23    2.8621     3.3913     1.8710     2.6893     0.6199     2.3593 
   H  24    4.0814     4.2806     3.2061     2.3594     1.4559     1.4558 
   H  25    5.0820     4.9390     4.4154     2.3302     2.8972     1.4157 
   H  26    4.8891     4.5403     4.4087     1.8699     3.2096     1.4158 
   H  27    3.8242     2.8292     4.3433     3.2331     4.9145     4.2472 
   H  28    2.3715     3.1407     2.8292     5.3800     4.4911     5.8894 

              C  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   H  20    4.2811     0.0000 
   H  21    2.8837     2.8059     0.0000 
   H  22    2.3593     3.2669     3.7142     0.0000 
   H  23    1.4558     4.0042     1.7531     3.3092     0.0000 
   H  24    0.6200     4.8890     3.2970     2.8787     1.6657     0.0000 
   H  25    1.8698     5.4720     4.6913     2.4983     3.3139     1.7750 
   H  26    2.3302     5.0008     4.8062     1.7749     3.7460     2.4985 
   H  27    4.9934     2.6457     4.9592     2.8255     5.4672     5.5805 
   H  28    5.5017     3.1644     2.6458     5.7600     4.3757     5.9409 

              H  25      H  26      H  27      H  28
              --------------------------------------------
   H  25    0.0000 
   H  26    1.0739     0.0000 
   H  27    5.2854     4.3928     0.0000 
   H  28    7.2446     7.1899     5.8080     0.0000 



ATOMIC CHARGES
   S   1    0.1102282780
   S   2    0.1096620144
   O   3   -0.2497589388
   O   4   -0.2497743106
   O   5   -0.1420714837
   O   6   -0.1420714837
   O   7   -0.1420899623
   O   8   -0.1420899623
   N   9   -0.3579435356
   C  10    0.0112584649
   C  11    0.1264487939
   C  12   -0.0139900926
   C  13    0.1193266043
   C  14   -0.0064474936
   C  15   -0.0265614409
   C  16   -0.0314267046
   C  17   -0.0521810330
   C  18    0.0251921664
   C  19   -0.0404552376
   H  20    0.0657298664
   H  21    0.0643369092
   H  22    0.0642528393
   H  23    0.0624201452
   H  24    0.0636065796
   H  25    0.1423229129
   H  26    0.1423229129
   H  27    0.2448767227
   H  28    0.2448764689


BOND ANGLES
   3    1    5   O3  So2   O2     90.000
   3    1    6   O3  So2   O2     90.000
   3    1   11   O3  So2  Car    179.974
   5    1    6   O2  So2   O2    179.974
   5    1   11   O2  So2  Car     90.000
   6    1   11   O2  So2  Car     90.000
   4    2    7   O3  So2   O2     90.000
   4    2    8   O3  So2   O2     90.000
   4    2   13   O3  So2  Car    179.974
   7    2    8   O2  So2   O2    179.974
   7    2   13   O2  So2  Car     90.000
   8    2   13   O2  So2  Car     90.000
   1    3   27  So2   O3   HO    119.997
   2    4   28  So2   O3   HO    120.001
  18    9   25  Car  Npl   HC    119.990
  18    9   26  Car  Npl   HC    120.002
  25    9   26   HC  Npl   HC    120.008
  11   10   12  Car  Car  Car    120.001
  11   10   16  Car  Car  Car    119.113
  12   10   16  Car  Car  Car    120.886
   1   11   10  So2  Car  Car    120.001
   1   11   14  So2  Car  Car    119.998
  10   11   14  Car  Car  Car    120.001
  10   12   15  Car  Car  Car    120.001
  10   12   17  Car  Car  Car    120.886
  15   12   17  Car  Car  Car    119.113
   2   13   14  So2  Car  Car    120.001
   2   13   15  So2  Car  Car    120.001
  14   13   15  Car  Car  Car    119.998
  11   14   13  Car  Car  Car    119.998
  11   14   20  Car  Car   HC    120.000
  13   14   20  Car  Car   HC    120.002
  12   15   13  Car  Car  Car    120.001
  12   15   21  Car  Car   HC    120.001
  13   15   21  Car  Car   HC    119.998
  10   16   18  Car  Car  Car    119.554
  10   16   22  Car  Car   HC    120.230
  18   16   22  Car  Car   HC    120.216
  12   17   19  Car  Car  Car    119.554
  12   17   23  Car  Car   HC    120.230
  19   17   23  Car  Car   HC    120.216
   9   18   16  Npl  Car  Car    120.216
   9   18   19  Npl  Car  Car    120.224
  16   18   19  Car  Car  Car    119.560
  17   19   18  Car  Car  Car    119.560
  17   19   24  Car  Car   HC    120.215
  18   19   24  Car  Car   HC    120.225


TORSION ANGLES
   5    1    3   27      0.026
   6    1    3   27    179.974
  11    1    3   27    180.000
   3    1   11   10    180.000
   3    1   11   14    180.000
   5    1   11   10    179.974
   5    1   11   14      0.026
   6    1   11   10      0.026
   6    1   11   14    179.974
   7    2    4   28      0.026
   8    2    4   28    179.974
  13    2    4   28      0.026
   4    2   13   14    179.974
   4    2   13   15      0.026
   7    2   13   14    179.974
   7    2   13   15      0.026
   8    2   13   14      0.026
   8    2   13   15    179.974
  25    9   18   16    179.974
  25    9   18   19      0.026
  26    9   18   16      0.026
  26    9   18   19    179.974
  12   10   11    1    179.974
  12   10   11   14      0.026
  16   10   11    1      0.026
  16   10   11   14    179.974
  11   10   12   15      0.026
  11   10   12   17    179.974
  16   10   12   15    179.974
  16   10   12   17      0.026
  11   10   16   18    179.974
  11   10   16   22      0.026
  12   10   16   18      0.026
  12   10   16   22    179.974
   1   11   14   13    179.974
   1   11   14   20      0.026
  10   11   14   13      0.026
  10   11   14   20    179.974
  10   12   15   13      0.026
  10   12   15   21    179.974
  17   12   15   13    179.974
  17   12   15   21      0.026
  10   12   17   19      0.026
  10   12   17   23    179.974
  15   12   17   19    179.974
  15   12   17   23      0.026
   2   13   14   11    179.974
   2   13   14   20      0.026
  15   13   14   11      0.026
  15   13   14   20    179.974
   2   13   15   12    179.974
   2   13   15   21      0.026
  14   13   15   12      0.026
  14   13   15   21    179.974
  10   16   18    9    179.974
  10   16   18   19      0.026
  22   16   18    9      0.026
  22   16   18   19    179.974
  12   17   19   18      0.026
  12   17   19   24    179.974
  23   17   19   18    179.974
  23   17   19   24      0.026
   9   18   19   17    179.974
   9   18   19   24      0.026
  16   18   19   17      0.026
  16   18   19   24    179.974