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methyl 5-amino-2-phenoxybenzoate
methyl 5-amino-2-phenoxybenzoate
ID: BP-11868
Supplier:BroadPharm

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SMILES:c1(c(Oc2ccccc2)ccc(c1)N)C(=O)OC	
FORMULA: C14H13NO3
MASS: 243.2579
EXACT MASS: 243.0895433
INTERATOMIC DISTANCES

              C   1      C   2      C   3      O   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6011     0.0000 
   C   3    0.5974     1.0375     0.0000 
   O   4    1.0399     0.6000     1.1985     0.0000 
   C   5    0.6000     1.0399     1.0377     1.5879     0.0000 
   O   6    1.0377     1.1985     0.6000     1.0375     1.5865     0.0000 
   C   7    1.0417     0.6010     1.5869     1.0398     1.2021     1.7995 
   C   8    1.0399     1.2000     1.5863     1.8000     0.6011     2.0776 
   O   9    1.0375     1.5870     0.6011     1.7996     1.1985     1.0399 
   C  10    1.5831     1.0341     1.7938     0.5953     2.0740     1.5820 
   N  11    1.5840     1.7959     2.0740     2.3959     1.0363     2.6109 
   C  12    1.2021     1.0398     1.7995     1.5878     1.0417     2.1629 
   C  13    2.0740     1.5825     2.1570     1.0341     2.6108     1.7938 
   C  14    1.7975     1.1964     2.1588     1.0375     2.1601     2.0750 
   C  15    1.5869     2.0792     1.0417     2.1640     1.7995     1.2021 
   C  16    2.3985     1.7974     2.7460     1.5861     2.7474     2.6126 
   C  17    2.6117     2.0740     2.7442     1.5831     3.1138     2.3949 
   C  18    2.7474     2.1600     2.9959     1.7974     3.1722     2.7460 

              C   7      C   8      O   9      C  10      N  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0398     0.0000 
   O   9    2.0792     1.7996     0.0000 
   C  10    1.1958     2.1585     2.3949     0.0000 
   N  11    1.5840     0.5959     2.1602     2.7408     0.0000 
   C  12    0.6000     0.6010     2.1640     1.7958     1.0363     0.0000 
   C  13    1.7958     2.7449     2.7442     0.6000     3.3320     2.3958 
   C  14    1.0341     2.0740     2.7461     0.6011     2.6070     1.5825 
   C  15    2.6173     2.4006     0.6010     2.7460     2.7474     2.7514 
   C  16    1.5831     2.6116     3.3382     1.0417     3.1102     2.0740 
   C  17    2.1586     3.1704     3.3363     1.0399     3.7385     2.7449 
   C  18    2.0740     3.1138     3.5970     1.2021     3.6419     2.6108 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0399     0.0000 
   C  15    2.9959     3.1731     0.0000 
   C  16    1.2021     0.6010     3.7462     0.0000 
   C  17    0.6011     1.2000     3.5970     1.0398     0.0000 
   C  18    1.0417     1.0398     3.9330     0.6000     0.6010     0.0000 




ATOMIC CHARGES
   C   1    0.1113951965
   C   2    0.1515457134
   C   3    0.3443605827
   O   4   -0.4532813972
   C   5    0.0275791305
   O   6   -0.2447795705
   C   7    0.0390921076
   C   8    0.0895006319
   O   9   -0.4412572498
   C  10    0.1453016972
   N  11   -0.1280519078
   C  12    0.0211925640
   C  13    0.0374925421
   C  14    0.0374925421
   C  15    0.2559518930
   C  16    0.0031317342
   C  17    0.0031317342
   C  18    0.0002020558


BOND ANGLES
   2    1    3  Car  Car   C2    119.917
   2    1    5  Car  Car  Car    119.939
   3    1    5   C2  Car  Car    120.145
   1    2    4  Car  Car   O3    119.939
   1    2    7  Car  Car  Car    120.118
   4    2    7   O3  Car  Car    119.944
   1    3    6  Car   C2   O2    120.145
   1    3    9  Car   C2   O3    119.917
   6    3    9   O2   C2   O3    119.939
   2    4   10  Car   O3  Car    119.795
   1    5    8  Car  Car  Car    119.939
   2    7   12  Car  Car  Car    119.944
   5    8   11  Car  Car  Npl    119.939
   5    8   12  Car  Car  Car    120.118
  11    8   12  Npl  Car  Car    119.944
   3    9   15   C2   O3   C3    120.118
   4   10   13   O3  Car  Car    119.795
   4   10   14   O3  Car  Car    120.266
  13   10   14  Car  Car  Car    119.939
   7   12    8  Car  Car  Car    119.944
  10   13   17  Car  Car  Car    119.939
  10   14   16  Car  Car  Car    120.118
  14   16   18  Car  Car  Car    119.944
  13   17   18  Car  Car  Car    120.118
  16   18   17  Car  Car  Car    119.944


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