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indoline-2-carboxylic acid
indoline-2-carboxylic acid ID: AN-15320
CAS:78348-24-0
Supplier:AN PharmaTech Co Ltd

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SMILES:OC(=O)C1Nc2c(C1)cccc2	86074
FORMULA: C9H9NO2
MASS: 163.1733
EXACT MASS: 163.0633285
INTERATOMIC DISTANCES

              O   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   N   3    2.6707     2.0845     0.0000 
   C   4    1.7320     1.7320     0.9940     0.0000 
   C   5    2.0845     2.6708     1.6095     0.9941     0.0000 
   C   6    3.0519     3.3236     1.6117     1.6095     0.9942     0.0000 
   C   7    3.3236     3.0519     0.9941     1.6095     1.6118     1.0000 
   C   8    3.8982     4.3197     2.5576     2.5962     1.8228     1.0000 
   C   9    4.3197     3.8982     1.8228     2.5962     2.5577     1.7320 
   C  10    1.0000     1.0000     1.7763     1.0000     1.7764     2.5788 
   C  11    4.7759     4.9540     2.9792     3.3000     2.6956     1.7320 
   C  12    4.9540     4.7759     2.6956     3.3000     2.9792     2.0000 
   H  13    1.8697     1.2580     0.9014     0.6200     1.6095     2.0950 
   H  14    2.3888     3.2339     2.1908     1.6057     0.6200     1.1150 
   H  15    1.5661     2.5123     1.9925     1.1150     0.6199     1.6056 
   H  16    2.9468     1.9633     0.6200     1.4478     2.2072     2.2101 
   H  17    3.9682     4.6215     3.0271     2.8922     1.9872     1.4158 
   H  18    4.6215     3.9682     1.9872     2.8922     3.0272     2.2901 
   H  19    5.2991     5.5575     3.5979     3.8842     3.2152     2.2900 
   H  20    5.5575     5.2991     3.2152     3.8842     3.5979     2.6199 
   H  21    0.6200     1.8396     3.1782     2.2901     2.7043     3.6682 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.0000     2.0000     0.0000 
   C  10    2.5788     3.5401     3.5401     0.0000 
   C  11    2.0000     1.0000     1.7320     4.2911     0.0000 
   C  12    1.7320     1.7320     1.0000     4.2911     1.0000     0.0000 
   H  13    1.8124     3.0950     2.7148     0.9061     3.6965     3.5440 
   H  14    1.9966     1.6048     2.8394     2.2908     2.5790     3.0651 
   H  15    2.1923     2.3524     3.1606     1.5283     3.2737     3.5979 
   H  16    1.4479     3.1226     2.0432     1.9693     3.4394     3.0069 
   H  17    2.2901     0.6200     2.6200     3.7625     1.4158     2.2901 
   H  18    1.4158     2.6200     0.6200     3.7625     2.2901     1.4158 
   H  19    2.6199     1.4157     2.2900     4.8667     0.6200     1.4158 
   H  20    2.2900     2.2900     1.4157     4.8667     1.4158     0.6200 
   H  21    3.8971     4.5179     4.8862     1.4158     5.3943     5.5525 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.2244     0.0000 
   H  15    1.6983     0.8294     0.0000 
   H  16    1.0775     2.8011     2.5316     0.0000 
   H  17    3.4480     1.5808     2.4035     3.6199     0.0000 
   H  18    2.8826     3.3746     3.6049     2.0176     3.2400     0.0000 
   H  19    4.3019     3.0169     3.7648     4.0584     1.6199     2.8059 
   H  20    4.0886     3.6804     4.2170     3.4575     2.8059     1.6199 
   H  21    2.3218     2.9977     2.1804     3.3783     4.5784     5.1550 

              H  19      H  20      H  21
              ---------------------------------
   H  19    0.0000 
   H  20    1.6200     0.0000 
   H  21    5.9191     6.1515     0.0000 



ATOMIC CHARGES
   O   1   -0.4793205004
   O   2   -0.2489034932
   N   3   -0.3309747266
   C   4    0.1223462791
   C   5    0.0028869313
   C   6   -0.0242413944
   C   7    0.0310229248
   C   8   -0.0567534909
   C   9   -0.0405713659
   C  10    0.3255162247
   C  11   -0.0613870989
   C  12   -0.0600005249
   H  13    0.0616904819
   H  14    0.0337089237
   H  15    0.0337089237
   H  16    0.1468854164
   H  17    0.0620870098
   H  18    0.0636031435
   H  19    0.0617678610
   H  20    0.0618153705
   H  21    0.2951131049


BOND ANGLES
  10    1   21   C2   O3   HO    120.001
   4    3    7   C3  Npl  Car    108.103
   4    3   16   C3  Npl   HC    125.950
   7    3   16  Car  Npl   HC    125.947
   3    4    5  Npl   C3   C3    108.101
   3    4   10  Npl   C3   C2    125.951
   3    4   13  Npl   C3   HC     62.975
   5    4   10   C3   C3   C2    125.948
   5    4   13   C3   C3   HC    171.076
  10    4   13   C2   C3   HC     62.976
   4    5    6   C3   C3  Car    108.094
   4    5   14   C3   C3   HC    167.943
   4    5   15   C3   C3   HC     83.971
   6    5   14  Car   C3   HC     83.963
   6    5   15  Car   C3   HC    167.934
  14    5   15   HC   C3   HC     83.971
   5    6    7   C3  Car  Car    107.854
   5    6    8   C3  Car  Car    132.146
   7    6    8  Car  Car  Car    120.001
   3    7    6  Npl  Car  Car    107.848
   3    7    9  Npl  Car  Car    132.151
   6    7    9  Car  Car  Car    120.001
   6    8   11  Car  Car  Car    119.999
   6    8   17  Car  Car   HC    120.001
  11    8   17  Car  Car   HC    120.001
   7    9   12  Car  Car  Car    119.999
   7    9   18  Car  Car   HC    120.001
  12    9   18  Car  Car   HC    120.001
   1   10    2   O3   C2   O2    119.999
   1   10    4   O3   C2   C3    120.001
   2   10    4   O2   C2   C3    120.001
   8   11   12  Car  Car  Car    120.001
   8   11   19  Car  Car   HC    119.998
  12   11   19  Car  Car   HC    120.002
   9   12   11  Car  Car  Car    120.001
   9   12   20  Car  Car   HC    119.998
  11   12   20  Car  Car   HC    120.002


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


CHIRAL ATOMS
  19   11   12   20      0.026