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2-amino-4,5-dimethoxy-benzoic acid
2-amino-4,5-dimethoxy-benzoic acid ID: AN-1242
CAS:5653-40-7
Supplier:AN PharmaTech Co Ltd

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SMILES:O(c1c(OC)cc(N)c(c1)C(=O)O)C	79736
FORMULA: C9H11NO4
MASS: 197.1879
EXACT MASS: 197.0688078
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.0000     0.0000 
   O   3    3.6055     4.5826     0.0000 
   O   4    4.3589     4.5826     1.7320     0.0000 
   N   5    4.0000     3.4641     3.0000     1.7321     0.0000 
   C   6    2.6457     3.0000     1.7320     1.7320     1.7321     0.0000 
   C   7    2.9999     2.6457     2.6457     2.0000     1.0001     1.0000 
   C   8    1.0000     1.7320     3.0000     3.4641     3.0000     1.7320 
   C   9    1.7320     1.0000     3.6055     3.6055     2.6458     2.0000 
   C  10    1.7320     2.6457     2.0000     2.6457     2.6458     1.0000 
   C  11    2.6457     1.7320     3.4641     3.0000     1.7321     1.7320 
   C  12    3.4641     4.0000     1.0000     1.0000     2.0000     1.0000 
   C  13    1.0001     3.0000     3.4641     4.5826     4.5826     3.0000 
   C  14    2.9999     1.0000     5.2915     5.0000     3.6056     3.6055 
   H  15    1.8397     3.1408     1.7733     2.8292     3.1409     1.4158 
   H  16    3.1408     1.8397     4.0130     3.3533     1.8397     2.2901 
   H  17    4.3433     3.5192     3.6200     2.2901     0.6200     2.2901 
   H  18    4.3433     4.0131     2.7431     1.2347     0.6200     1.8397 
   H  19    1.1767     3.0634     4.0841     5.1724     5.0676     3.5505 
   H  20    1.6200     3.6200     3.5192     4.8212     5.0105     3.3533 
   H  21    1.1766     3.0634     2.8442     4.0019     4.1340     2.4825 
   H  22    3.0633     1.1766     4.9081     4.4739     3.0148     3.1879 
   H  23    3.6200     1.6200     5.7745     5.3371     3.8242     4.0601 
   H  24    3.0633     1.1766     5.7166     5.5456     4.2047     4.0750 
   H  25    4.2100     5.1927     0.6200     1.8396     3.3533     2.2901 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.7320     1.0000     0.0000 
   C  10    1.7320     1.0000     1.7320     0.0000 
   C  11    1.0000     1.7320     1.0000     2.0000     0.0000 
   C  12    1.7320     2.6457     3.0000     1.7320     2.6457     0.0000 
   C  13    3.6055     1.7321     2.6458     2.0000     3.4641     3.6056 
   C  14    3.0000     2.6457     1.7320     3.4641     2.0000     4.5826 
   H  15    2.2901     1.4158     2.2901     0.6201     2.6200     1.8397 
   H  16    1.4158     2.2901     1.4158     2.6200     0.6201     3.1408 
   H  17    1.4158     3.3533     2.8292     3.1408     1.8397     2.6200 
   H  18    1.4158     3.3533     3.1408     2.8292     2.2901     1.7733 
   H  19    4.0750     2.1115     2.9083     2.5558     3.8121     4.2047 
   H  20    4.0601     2.2901     3.2380     2.3716     4.0130     3.8242 
   H  21    3.1879     1.5201     2.5121     1.4956     3.1995     3.0148 
   H  22    2.4825     2.5121     1.5200     3.1995     1.4956     4.1339 
   H  23    3.3533     3.2380     2.2901     4.0130     2.3716     5.0104 
   H  24    3.5505     2.9083     2.1114     3.8121     2.5558     5.0675 
   H  25    3.1407     3.6200     4.2100     2.6200     4.0130     1.4158 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.0000     0.0000 
   H  15    1.7732     4.0130     0.0000 
   H  16    4.0131     1.7733     3.2401     0.0000 
   H  17    5.0105     3.4849     3.6740     1.7320     0.0000 
   H  18    4.8213     4.2101     3.2380     2.4522     1.0739     0.0000 
   H  19    0.6200     4.0478     2.3825     4.3171     5.4575     5.3470 
   H  20    0.6200     4.6200     2.0000     4.5802     5.4752     5.1928 
   H  21    0.6200     4.0477     1.1752     3.7870     4.6037     4.3207 
   H  22    4.0478     0.6200     3.7870     1.1752     2.8694     3.6260 
   H  23    4.6201     0.6201     4.5802     2.0000     3.6055     4.4422 
   H  24    4.0477     0.6200     4.3170     2.3825     4.1017     4.8031 
   H  25    4.0131     5.8808     2.3716     4.5380     3.9665     3.0000 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    1.2399     0.8768     0.0000 
   H  22    4.1878     4.6614     4.0000     0.0000 
   H  23    4.6615     5.2400     4.6614     0.8768     0.0000 
   H  24    4.0000     4.6614     4.1877     1.2399     0.8769     0.0000 
   H  25    4.6314     4.0130     3.3953     5.4779     6.3493     6.3190 

              H  25
              -----------
   H  25    0.0000 



ATOMIC CHARGES
   O   1   -0.4914287766
   O   2   -0.4913907361
   O   3   -0.4770817540
   O   4   -0.2450618950
   N   5   -0.3572334718
   C   6    0.0830675757
   C   7    0.0423827045
   C   8    0.1623813290
   C   9    0.1632664884
   C  10   -0.0005513965
   C  11    0.0051564829
   C  12    0.3387110497
   C  13    0.0789625229
   C  14    0.0789632988
   H  15    0.0663963837
   H  16    0.0673932798
   H  17    0.1423426483
   H  18    0.1423426483
   H  19    0.0659954495
   H  20    0.0659954495
   H  21    0.0659954495
   H  22    0.0659954527
   H  23    0.0659954527
   H  24    0.0659954527
   H  25    0.2954089116


BOND ANGLES
   8    1   13  Car   O3   C3    120.001
   9    2   14  Car   O3   C3    120.001
  12    3   25   C2   O3   HO    120.001
   7    5   17  Car  Npl   HC    120.000
   7    5   18  Car  Npl   HC    119.998
  17    5   18   HC  Npl   HC    120.002
   7    6   10  Car  Car  Car    119.999
   7    6   12  Car  Car   C2    120.001
  10    6   12  Car  Car   C2    120.001
   5    7    6  Npl  Car  Car    120.001
   5    7   11  Npl  Car  Car    119.998
   6    7   11  Car  Car  Car    120.001
   1    8    9   O3  Car  Car    119.999
   1    8   10   O3  Car  Car    120.001
   9    8   10  Car  Car  Car    120.001
   2    9    8   O3  Car  Car    120.001
   2    9   11   O3  Car  Car    120.001
   8    9   11  Car  Car  Car    119.999
   6   10    8  Car  Car  Car    120.001
   6   10   15  Car  Car   HC    120.002
   8   10   15  Car  Car   HC    119.997
   7   11    9  Car  Car  Car    120.001
   7   11   16  Car  Car   HC    119.997
   9   11   16  Car  Car   HC    120.002
   3   12    4   O3   C2   O2    119.999
   3   12    6   O3   C2  Car    120.001
   4   12    6   O2   C2  Car    120.001
   1   13   19   O3   C3   HC     90.004
   1   13   20   O3   C3   HC    179.974
   1   13   21   O3   C3   HC     89.996
  19   13   20   HC   C3   HC     90.000
  19   13   21   HC   C3   HC    179.974
  20   13   21   HC   C3   HC     90.000
   2   14   22   O3   C3   HC     90.001
   2   14   23   O3   C3   HC    179.974
   2   14   24   O3   C3   HC     89.999
  22   14   23   HC   C3   HC     89.995
  22   14   24   HC   C3   HC    179.974
  23   14   24   HC   C3   HC     90.005


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