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6-Methoxy-3-nitro-2-icoline
6-Methoxy-3-nitro-2-icoline ID: B184570
CAS:5467-69-6
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(c(nc(cc1)OC)C)[N+](=O)[O-]	
FORMULA: C7H8N2O3
MASS: 168.1500
EXACT MASS: 168.0534921
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7440     0.0000 
   N   3    1.2872     0.7433     0.0000 
   C   4    1.4876     1.2896     0.7450     0.0000 
   C   5    1.2856     1.4882     1.2903     0.7472     0.0000 
   C   6    0.7408     1.2868     1.4863     1.2890     0.7419     0.0000 
   O   7    2.2305     1.9688     1.2899     0.7428     1.2909     1.9676 
   C   8    2.6797     2.2313     1.4880     1.2853     1.9685     2.5742 
   C   9    1.2876     0.7429     1.2880     1.9688     2.2310     1.9649 
   N  10    0.7428     1.2867     1.9655     2.2304     1.9639     1.2848 
   O  11    1.2887     1.9681     2.5759     2.6821     2.2276     1.4857 
   O  12    1.2877     1.4858     2.2291     2.6811     2.5733     1.9643 

              O   7      C   8      C   9      N  10      O  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    0.7417     0.0000 
   C   9    2.5779     2.6833     0.0000 
   N  10    2.9733     3.4056     1.4850     0.0000 
   O  11    3.4075     3.9338     2.2303     0.7453     0.0000 
   O  12    3.4072     3.7171     1.2855     0.7435     1.2889     0.0000 




ATOMIC CHARGES
   C   1    0.3034690879
   C   2    0.1314070779
   N   3   -0.2098481859
   C   4    0.2250242011
   C   5    0.0640012328
   C   6    0.0813324461
   O   7   -0.4561255825
   C   8    0.2542320462
   C   9    0.0588043740
   N  10    0.0821571810
   O  11   -0.5759752347
   O  12    0.0415213561


BOND ANGLES
   2    1    6  Car  Car  Car    120.149
   6    1   10  Car  Car  Ntr    119.998
   2    1   10  Car  Car  Ntr    119.852
   1    2    9  Car  Car   C3    119.984
   1    2    3  Car  Car  Nar    119.874
   3    2    9  Nar  Car   C3    120.142
   2    3    4  Car  Nar  Car    120.110
   3    4    7  Nar  Car   O3    120.222
   5    4    7  Car  Car   O3    120.070
   3    4    5  Nar  Car  Car    119.709
   4    5    6  Car  Car  Car    119.908
   1    6    5  Car  Car  Car    120.250
   4    7    8  Car   O3   C3    119.940
   1   10   11  Car  Ntr   O-    119.991
   1   10   12  Car  Ntr   O2    120.077
  11   10   12   O-  Ntr   O2    119.932


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