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ETHYL INDOLE-2-CARBOXYLATE
ETHYL INDOLE-2-CARBOXYLATE
ID: BP-12099
CAS:3770-50-1
Supplier:BroadPharm

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SMILES:c1([nH]c2c(c1)cccc2)C(=O)OCC	
FORMULA: C11H11NO2
MASS: 189.2105
EXACT MASS: 189.0789786
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    1.3229     0.0000 
   C   3    1.2970     2.1325     0.0000 
   C   4    1.3215     2.3432     2.3359     0.0000 
   C   5    2.1390     1.3346     2.1397     3.4174     0.0000 
   C   6    2.1264     2.1355     1.3340     3.4118     1.3077     0.0000 
   O   7    2.3004     2.7513     3.5254     1.3274     4.0492     4.3995 
   O   8    2.2904     3.5319     2.7542     1.3210     4.4081     4.0514 
   C   9    3.4497     2.4304     3.4015     4.6929     1.3289     2.2887 
   C  10    3.4323     3.3911     2.4296     4.6847     2.2780     1.3252 
   C  11    3.4998     4.6353     4.0739     2.2932     5.6388     5.3640 
   C  12    4.5829     5.8093     4.8910     3.5057     6.6918     6.2232 
   C  13    4.3798     3.5864     3.9657     5.6878     2.2947     2.6507 
   C  14    4.3758     3.9592     3.5935     5.6876     2.6429     2.3010 

              O   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    2.2853     0.0000 
   C   9    5.1701     5.7309     0.0000 
   C  10    5.7194     5.1728     2.6401     0.0000 
   C  11    2.6408     1.3201     6.9451     6.4923     0.0000 
   C  12    3.9723     2.2926     8.0178     7.2174     1.3316     0.0000 
   C  13    6.3322     6.5740     1.3225     2.2919     7.8511     8.8139 
   C  14    6.5672     6.3417     2.2872     1.3300     7.6584     8.4646 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    1.3193     0.0000 



ATOMIC CHARGES
   C   1    0.1566537416
   N   2   -0.2388198624
   C   3    0.0271928527
   C   4    0.3591317011
   C   5    0.0815428140
   C   6    0.0193616977
   O   7   -0.2431866312
   O   8   -0.4443941000
   C   9    0.0191002268
   C  10    0.0015479697
   C  11    0.2089438267
   C  12    0.0512826816
   C  13    0.0015446235
   C  14    0.0000984582


BOND ANGLES
   2    1    3  Nar  Car  Car    108.964
   2    1    4  Nar  Car   C2    124.775
   3    1    4  Car  Car   C2    126.261
   1    2    5  Car  Nar  Car    107.204
   1    3    6  Car  Car  Car    107.828
   1    4    7  Car   C2   O2    120.551
   1    4    8  Car   C2   O3    120.168
   7    4    8   O2   C2   O3    119.282
   2    5    9  Nar  Car  Car    131.708
   2    5    6  Nar  Car  Car    107.830
   6    5    9  Car  Car  Car    120.461
   3    6   10  Car  Car  Car    132.023
   3    6    5  Car  Car  Car    108.174
   5    6   10  Car  Car  Car    119.803
   4    8   11   C2   O3   C3    120.522
   5    9   13  Car  Car  Car    119.875
   6   10   14  Car  Car  Car    120.134
   8   11   12   O3   C3   C3    119.669
   9   13   14  Car  Car  Car    119.938
  10   14   13  Car  Car  Car    119.788


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