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4-nitro-2-(pyrrolidin-1-yl)pyridine
4-nitro-2-(pyrrolidin-1-yl)pyridine
ID: BP-11693
Supplier:BroadPharm

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SMILES:c1nc(cc(c1)[N+](=O)[O-])N1CCCC1	
FORMULA: C9H11N3O2
MASS: 193.2025
EXACT MASS: 193.0851266
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.6000     0.0000 
   C   3    1.0392     0.6000     0.0000 
   C   4    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6000     0.0000 
   C   6    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
   N   7    1.5855     1.0374     0.5979     1.0374     1.5855     1.7979 
   C   8    1.8509     1.2511     1.0674     1.6044     2.1059     2.2047 
   C   9    2.4311     1.8344     1.5505     1.9971     2.5562     2.7377 
   C  10    2.5562     1.9971     1.5505     1.8344     2.4311     2.7377 
   C  11    2.1059     1.6044     1.0674     1.2511     1.8509     2.2047 
   N  12    1.5854     1.7979     1.5855     1.0375     0.5979     1.0374 
   O  13    1.7969     2.1599     2.0749     1.5839     1.0356     1.1969 
   O  14    2.0748     2.1598     1.7968     1.1969     1.0356     1.5839 

              N   7      C   8      C   9      C  10      C  11      N  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    0.6000     0.0000 
   C   9    0.9708     0.6000     0.0000 
   C  10    0.9708     0.9708     0.6000     0.0000 
   C  11    0.6000     0.9708     0.9708     0.6000     0.0000 
   N  12    2.0749     2.6343     3.0312     2.8184     2.2193     0.0000 
   O  13    2.6098     3.1413     3.5775     3.3991     2.8024     0.5979 
   O  14    2.1592     2.7548     3.0502     2.7272     2.1376     0.5979 

              O  13      O  14
              ----------------------
   O  13    0.0000 
   O  14    1.0356     0.0000 



ATOMIC CHARGES
   C   1    0.1066297921
   N   2   -0.2287491372
   C   3    0.1378676527
   C   4    0.1095053647
   C   5    0.2944204334
   C   6    0.0959996581
   N   7   -0.2930835626
   C   8    0.0922143781
   C   9    0.0232177184
   C  10    0.0232177184
   C  11    0.0922143781
   N  12    0.0810684989
   O  13    0.0414829454
   O  14   -0.5760058385


BOND ANGLES
   2    1    6  Nar  Car  Car    120.001
   1    2    3  Car  Nar  Car    120.001
   2    3    7  Nar  Car  Npl    120.001
   4    3    7  Car  Car  Npl    120.001
   2    3    4  Nar  Car  Car    119.999
   3    4    5  Car  Car  Car    120.001
   6    5   12  Car  Car  Ntr    119.995
   4    5    6  Car  Car  Car    120.001
   4    5   12  Car  Car  Ntr    120.004
   1    6    5  Car  Car  Car    119.999
   3    7    8  Car  Npl   C3    126.003
   3    7   11  Car  Npl   C3    126.003
   8    7   11   C3  Npl   C3    107.994
   7    8    9  Npl   C3   C3    108.003
   8    9   10   C3   C3   C3    108.000
   9   10   11   C3   C3   C3    108.000
   7   11   10  Npl   C3   C3    108.003
   5   12   13  Car  Ntr   O2    120.004
   5   12   14  Car  Ntr   O-    119.992
  13   12   14   O2  Ntr   O-    120.004


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