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methyl 3-(aminomethyl)benzoate
methyl 3-(aminomethyl)benzoate
ID: BP-11962
CAS:17841-68-8
Supplier:BroadPharm

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SMILES:C(=O)(c1cc(CN)ccc1)OC	
FORMULA: C9H11NO2
MASS: 165.1891
EXACT MASS: 165.0789786
INTERATOMIC DISTANCES

              C   1      C   2      C   3      O   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6010     0.0000 
   C   3    1.0375     0.5975     0.0000 
   O   4    0.6000     1.0398     1.1985     0.0000 
   O   5    0.5975     1.0375     1.5829     1.0378     0.0000 
   C   6    1.5869     1.0375     0.6010     1.7995     2.0750     0.0000 
   N   7    2.6947     2.1422     1.6799     2.8551     3.1782     1.1091 
   C   8    1.0398     0.6000     1.0378     1.5878     1.1985     1.1985 
   C   9    1.5863     1.0378     1.2000     2.0776     1.7960     1.0398 
   C  10    2.0719     1.5675     1.0355     2.1755     2.5980     0.5631 
   C  11    1.7995     1.1985     1.0398     2.1629     2.1600     0.6000 
   C  12    1.0334     1.5829     2.0709     1.1950     0.5975     2.6090 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    2.1861     0.0000 
   C   9    1.7894     0.5975     0.0000 
   C  10    0.6970     1.7598     1.5336     0.0000 
   C  11    1.1917     1.0375     0.6010     0.9783     0.0000 
   C  12    3.7180     1.7960     2.3935     3.1049     2.7435     0.0000 




ATOMIC CHARGES
   C   1    0.3413120119
   C   2    0.0753806666
   C   3    0.0036167437
   O   4   -0.2448927400
   O   5   -0.4413272996
   C   6   -0.0029799419
   N   7   -0.1262162408
   C   8    0.0064189932
   C   9   -0.0000685495
   C  10    0.1356220667
   C  11   -0.0028162756
   C  12    0.2559505652


BOND ANGLES
   2    1    4  Car   C2   O2    119.944
   2    1    5  Car   C2   O3    119.917
   4    1    5   O2   C2   O3    120.140
   1    2    3   C2  Car  Car    119.917
   1    2    8   C2  Car  Car    119.944
   3    2    8  Car  Car  Car    120.140
   2    3    6  Car  Car  Car    119.917
   1    5   12   C2   O3   C3    119.720
   3    6   10  Car  Car   C3    125.581
   3    6   11  Car  Car  Car    119.944
  10    6   11   C3  Car  Car    114.476
   2    8    9  Car  Car  Car    120.140
   8    9   11  Car  Car  Car    119.917
   6   10    7  Car   C3   N3    122.974
   6   11    9  Car  Car  Car    119.944


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