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6-hydroxynicotinic acid ethyl ester
6-hydroxynicotinic acid ethyl ester ID: B187198
CAS:18617-50-0
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(C(=O)OCC)cnc(cc1)O	
FORMULA: C8H9NO3
MASS: 167.1620
EXACT MASS: 167.0582432
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7500     0.0000 
   N   3    1.2993     1.9845     0.0000 
   C   4    1.5000     2.2500     0.7432     0.0000 
   C   5    0.7504     1.2993     0.7500     1.2951     0.0000 
   O   6    1.2972     0.7468     2.2500     2.7013     1.5000     0.0000 
   C   7    0.7432     1.2951     1.4936     1.2993     1.2917     1.9768 
   C   8    1.3003     1.9883     1.2875     0.7426     1.4942     2.5975 
   O   9    1.3014     0.7541     2.6007     2.7073     1.9877     1.3000 
   O  10    2.2500     3.0000     1.2951     0.7500     1.9818     3.4347 
   C  11    1.5004     1.3042     2.7025     2.5977     2.2508     1.9873 
   C  12    2.2487     1.9875     3.4334     3.2675     2.9991     2.6000 

              C   7      C   8      O   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.7583     0.0000 
   O   9    1.5001     2.2584     0.0000 
   O  10    1.9845     1.2900     3.4394     0.0000 
   C  11    1.2984     1.9900     0.7546     3.2669     0.0000 
   C  12    1.9838     2.6033     1.3001     3.8933     0.7483     0.0000 




ATOMIC CHARGES
   C   1    0.0949669212
   C   2    0.3427375403
   N   3   -0.2061181119
   C   4    0.2793444341
   C   5    0.1086064562
   O   6   -0.2448387206
   C   7    0.0129608108
   C   8    0.0627573787
   O   9   -0.4453983148
   O  10   -0.2651948082
   C  11    0.2088944310
   C  12    0.0512819832


BOND ANGLES
   2    1    5   C2  Car  Car    119.982
   2    1    7   C2  Car  Car    120.301
   5    1    7  Car  Car  Car    119.717
   1    2    6  Car   C2   O2    120.143
   1    2    9  Car   C2   O3    119.822
   6    2    9   O2   C2   O3    120.035
   4    3    5  Car  Nar  Car    120.301
   8    4   10  Car  Car   O3    119.589
   3    4    8  Nar  Car  Car    120.110
   3    4   10  Nar  Car   O3    120.301
   1    5    3  Car  Car  Nar    119.982
   1    7    8  Car  Car  Car    119.984
   4    8    7  Car  Car  Car    119.906
   2    9   11   C2   O3   C3    119.650
   9   11   12   O3   C3   C3    119.769


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