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3-acetamido-5-methoxy-benzoic acid
3-acetamido-5-methoxy-benzoic acid ID: AN-36692
CAS:78238-03-6
Supplier:AN PharmaTech Co Ltd

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SMILES:O(c1cc(NC(=O)C)cc(c1)C(=O)O)C	4576741
FORMULA: C10H11NO4
MASS: 209.1986
EXACT MASS: 209.0688078
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.6055     0.0000 
   O   3    3.0000     5.2915     0.0000 
   O   4    4.3589     1.7320     5.0000     0.0000 
   N   5    3.4641     4.3589     1.7320     3.6056     0.0000 
   C   6    2.6457     3.4641     2.0000     3.0000     1.0000     0.0000 
   C   7    2.6458     1.7320     3.6056     1.7320     2.6458     1.7321 
   C   8    3.0000     2.6457     3.0000     2.0000     1.7321     1.0001 
   C   9    1.7320     3.6056     1.7320     3.6055     1.7320     1.0000 
   C  10    1.0000     3.0000     2.6457     3.4641     2.6457     1.7320 
   C  11    1.7320     2.0000     3.4641     2.6458     3.0000     2.0000 
   C  12    3.6055     5.1962     1.0000     4.5826     1.0000     1.7320 
   C  13    3.4641     1.0000     4.5826     1.0000     3.4641     2.6458 
   C  14    4.5826     6.0828     1.7320     5.2915     1.7320     2.6457 
   C  15    1.0000     3.4641     4.0000     4.5826     4.3589     3.4641 
   H  16    3.6200     2.8292     3.3533     1.7732     1.8397     1.4158 
   H  17    1.8397     4.2100     1.2347     4.2100     1.8396     1.4157 
   H  18    1.8396     1.7733     4.0130     2.8292     3.6200     2.6200 
   H  19    4.0130     4.4726     2.2901     3.4849     0.6201     1.4158 
   H  20    4.5067     6.3723     1.5200     5.7166     2.1114     2.9083 
   H  21    5.1927     6.6486     2.2901     5.7745     2.2901     3.2380 
   H  22    4.7390     5.8449     2.1114     4.9080     1.5200     2.5121 
   H  23    1.1766     2.8441     4.0478     4.0019     4.1517     3.1995 
   H  24    1.6200     3.5191     4.6200     4.8212     4.9340     4.0130 
   H  25    1.1766     4.0841     4.0478     5.1724     4.6402     3.8121 
   H  26    4.2100     0.6200     5.8808     1.8397     4.8708     4.0130 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    2.0000     1.7321     0.0000 
   C  10    1.7321     2.0000     1.0000     0.0000 
   C  11    1.0001     1.7321     1.7320     1.0000     0.0000 
   C  12    3.4641     2.6458     2.0000     3.0000     3.6055     0.0000 
   C  13    1.0000     1.7320     3.0000     2.6458     1.7321     4.3589 
   C  14    4.3589     3.4641     3.0000     4.0000     4.5826     1.0000 
   C  15    3.0000     3.6056     2.6457     1.7320     2.0000     4.5826 
   H  16    1.4158     0.6200     2.2901     2.6200     2.2901     2.8292 
   H  17    2.6200     2.2901     0.6200     1.4158     2.2900     1.7732 
   H  18    1.4158     2.2901     2.2901     1.4158     0.6200     4.2100 
   H  19    2.8292     1.8397     2.2901     3.1408     3.3533     1.4158 
   H  20    4.6403     3.8121     3.0634     4.0478     4.7390     1.1766 
   H  21    4.9340     4.0131     3.6200     4.6200     5.1927     1.6200 
   H  22    4.1517     3.1995     3.0634     4.0478     4.5067     1.1766 
   H  23    2.4825     3.1879     2.5121     1.5200     1.4955     4.5067 
   H  24    3.3533     4.0601     3.2380     2.2901     2.3715     5.1927 
   H  25    3.5505     4.0751     2.9083     2.1114     2.5558     4.7390 
   H  26    2.2900     3.1407     4.2100     3.6200     2.6200     5.7415 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.1962     0.0000 
   C  15    3.6055     5.5678     0.0000 
   H  16    1.8397     3.5192     4.2100     0.0000 
   H  17    3.6200     2.7431     2.8292     2.8059     0.0000 
   H  18    1.8397     5.1927     1.7732     2.8059     2.8059     0.0000 
   H  19    3.5191     1.8397     4.8708     1.7320     2.4522     3.9665 
   H  20    5.5323     0.6200     5.5055     3.9475     2.6913     5.3313 
   H  21    5.7415     0.6200     6.1810     4.0130     3.3533     5.8050 
   H  22    4.9156     0.6200     5.6972     3.1552     2.9282     5.1259 
   H  23    3.0148     5.5055     0.6200     3.7711     2.8250     1.1751 
   H  24    3.8242     6.1810     0.6200     4.6468     3.4458     2.0000 
   H  25    4.2047     5.6972     0.6200     4.6900     2.9660     2.3825 
   H  26    1.4158     6.6018     4.0130     3.2380     4.8184     2.3716 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.3470     0.0000 
   H  21    2.2901     0.8768     0.0000 
   H  22    1.4245     1.2400     0.8768     0.0000 
   H  23    4.6147     5.5127     6.1249     5.5678     0.0000 
   H  24    5.4271     6.1249     6.7954     6.2978     0.8768     0.0000 
   H  25    5.1887     5.5678     6.2978     5.8894     1.2400     0.8768 
   H  26    4.9340     6.9178     7.1535     6.3310     3.3952     4.0130 

              H  25      H  26
              ----------------------
   H  25    0.0000 
   H  26    4.6314     0.0000 



ATOMIC CHARGES
   O   1   -0.4950287923
   O   2   -0.4771229054
   O   3   -0.2757763974
   O   4   -0.2451283241
   N   5   -0.2855868663
   C   6    0.0376110002
   C   7    0.0640296402
   C   8   -0.0262715023
   C   9    0.0013174343
   C  10    0.1226337696
   C  11   -0.0058719013
   C  12    0.2140989130
   C  13    0.3369765477
   C  14    0.0124770815
   C  15    0.0787876706
   H  16    0.0644181013
   H  17    0.0672669238
   H  18    0.0662163607
   H  19    0.1547950194
   H  20    0.0322568656
   H  21    0.0322568656
   H  22    0.0322568656
   H  23    0.0659931566
   H  24    0.0659931566
   H  25    0.0659931566
   H  26    0.2954081600


BOND ANGLES
  10    1   15  Car   O3   C3    120.001
  13    2   26   C2   O3   HO    120.002
   6    5   12  Car  Nam   C2    120.001
   6    5   19  Car  Nam   HC    119.997
  12    5   19   C2  Nam   HC    120.002
   5    6    8  Nam  Car  Car    119.998
   5    6    9  Nam  Car  Car    120.001
   8    6    9  Car  Car  Car    120.001
   8    7   11  Car  Car  Car    119.998
   8    7   13  Car  Car   C2    120.001
  11    7   13  Car  Car   C2    120.001
   6    8    7  Car  Car  Car    119.998
   6    8   16  Car  Car   HC    120.000
   7    8   16  Car  Car   HC    120.002
   6    9   10  Car  Car  Car    120.001
   6    9   17  Car  Car   HC    119.998
  10    9   17  Car  Car   HC    120.002
   1   10    9   O3  Car  Car    120.001
   1   10   11   O3  Car  Car    119.999
   9   10   11  Car  Car  Car    120.001
   7   11   10  Car  Car  Car    120.001
   7   11   18  Car  Car   HC    119.998
  10   11   18  Car  Car   HC    120.001
   3   12    5   O2   C2  Nam    119.999
   3   12   14   O2   C2   C3    120.001
   5   12   14  Nam   C2   C3    120.001
   2   13    4   O3   C2   O2    120.001
   2   13    7   O3   C2  Car    120.001
   4   13    7   O2   C2  Car    119.999
  12   14   20   C2   C3   HC     90.000
  12   14   21   C2   C3   HC    179.974
  12   14   22   C2   C3   HC     90.000
  20   14   21   HC   C3   HC     90.000
  20   14   22   HC   C3   HC    179.974
  21   14   22   HC   C3   HC     90.000
   1   15   23   O3   C3   HC     90.000
   1   15   24   O3   C3   HC    179.974
   1   15   25   O3   C3   HC     90.000
  23   15   24   HC   C3   HC     90.000
  23   15   25   HC   C3   HC    179.974
  24   15   25   HC   C3   HC     90.000


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