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4-acetamido-5-chloro-2-methoxybenzoic acid
4-acetamido-5-chloro-2-methoxybenzoic acid ID: B187263
CAS:24201-13-6
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(c(cc(NC(=O)C)c(c1)Cl)OC)C(=O)O	
FORMULA: C10H10ClNO4
MASS: 243.6437
EXACT MASS: 243.0298355
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7504     0.0000 
   C   3    0.7396     1.2875     0.0000 
   C   4    1.4875     1.2885     1.2822     0.0000 
   C   5    0.7375     1.2885     1.2822     2.2250     0.0000 
   C   6    1.2885     0.7375     1.4838     0.7504     1.9609     0.0000 
   N   7    2.2250     1.9609     1.9568     0.7375     2.9625     1.2885 
   C   8    1.2822     1.4838     0.7375     0.7396     1.9568     1.2875 
   C   9    2.6257     2.1626     2.5296     1.2482     3.3438     1.4252 
   O  10    1.2822     1.9673     1.4875     2.6770     0.7396     2.5707 
   O  11    3.3545     2.9085     3.1959     1.9229     4.0792     2.1711 
  Cl  12    1.9655     2.2275     1.2894     1.2750     2.5716     1.9628 
   O  13    1.2931     1.5001     1.9687     2.6892     0.7460     2.2375 
   O  14    1.3002     0.7382     1.9689     1.9568     1.5071     1.2669 
   C  15    2.5897     1.9648     2.7037     1.5287     3.2425     1.3016 
   C  16    1.9873     1.3000     2.5875     2.2409     2.2492     1.4905 

              N   7      C   8      C   9      O  10      O  11     Cl  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    1.2822     0.0000 
   C   9    0.7438     1.9373     0.0000 
   O  10    3.3978     2.2250     3.8788     0.0000 
   O  11    1.2620     2.5432     0.7459     4.5912     0.0000 
  Cl  12    1.4688     0.7439     2.2108     2.6851     2.6545     0.0000 
   O  13    3.4101     2.5753     3.6627     1.2751     4.4086     3.2444 
   O  14    2.5554     2.2218     2.5891     2.2467     3.3154     2.9654 
   C  15    1.3459     2.2679     0.7454     3.8716     1.2570     2.7170 
   C  16    2.6822     2.6883     2.5032     2.9887     3.1629     3.4115 

              O  13      O  14      C  15      C  16
              --------------------------------------------
   O  13    0.0000 
   O  14    1.3272     0.0000 
   C  15    3.4118     2.1880     0.0000 
   C  16    1.9994     0.7422     1.9264     0.0000 



ATOMIC CHARGES
   C   1    0.1145281643
   C   2    0.1463883159
   C   3    0.0223530818
   C   4    0.0868968704
   C   5    0.3907142094
   C   6    0.0545495547
   N   7   -0.1782410742
   C   8    0.0733541151
   C   9    0.2460862873
   O  10   -0.2404388965
   O  11   -0.2729712675
  Cl  12   -0.0808825532
   O  13   -0.2404388965
   O  14   -0.4711670019
   C  15    0.0967976015
   C  16    0.2524714893


BOND ANGLES
   2    1    3  Car  Car  Car    119.553
   2    1    5  Car  Car  Cac    119.982
   3    1    5  Car  Car  Cac    120.466
   1    2    6  Car  Car  Car    119.982
   1    2   14  Car  Car   O3    121.718
   6    2   14  Car  Car   O3    118.301
   1    3    8  Car  Car  Car    120.466
   7    4    8  Nam  Car  Car    120.466
   6    4    8  Car  Car  Car    119.553
   6    4    7  Car  Car  Nam    119.982
   1    5   10  Car  Cac O.co2    120.466
   1    5   13  Car  Cac O.co2    121.293
  10    5   13 O.co2  Cac O.co2    118.241
   2    6    4  Car  Car  Car    119.982
   4    7    9  Car  Nam   C2    114.842
   3    8    4  Car  Car  Car    120.466
   4    8   12  Car  Car   Cl    118.518
   3    8   12  Car  Car   Cl    121.017
   7    9   11  Nam   C2   O2    115.803
   7    9   15  Nam   C2   C3    129.308
  11    9   15   O2   C2   C3    114.890
   2   14   16  Car   O3   C3    122.834


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