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2-Amino-1-(2-nitro-phenyl)-ethanol 1HCl salt
2-Amino-1-(2-nitro-phenyl)-ethanol 1HCl salt ID: B204065
CAS:73685-71-9
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1cccc(c1[N+](=O)[O-])C(CN)O	
FORMULA: C8H10N2O3
MASS: 182.1766
EXACT MASS: 182.0691422
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   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 
   C   7    1.5854     1.7979     1.5855     1.0375     0.5979     1.0374 
   C   8    2.0748     2.1598     1.7968     1.1969     1.0356     1.5839 
   N   9    2.6098     2.7440     2.3948     1.7948     1.5819     2.0730 
   O  10    1.7969     2.1599     2.0749     1.5839     1.0356     1.1969 
   N  11    1.0363     1.5844     1.7969     1.5846     1.0367     0.5969 
   O  12    1.1970     1.5844     1.5847     1.1979     0.5979     0.5970 
   O  13    0.5979     1.1979     1.5850     1.5849     1.1977     0.5977 

              C   7      C   8      N   9      O  10      N  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.5979     0.0000 
   N   9    1.0356     0.5979     0.0000 
   O  10    0.5979     1.0356     1.1958     0.0000 
   N  11    1.1977     1.7956     2.1579     1.0378     0.0000 
   O  12    0.5998     1.1977     1.5841     0.5998     0.5979     0.0000 
   O  13    1.5841     2.1579     2.6084     1.5841     0.5979     1.0356 

              O  13
              -----------
   O  13    0.0000 



ATOMIC CHARGES
   C   1    0.0750096807
   C   2    0.0062867216
   C   3    0.0001596068
   C   4    0.0043168002
   C   5    0.0785416118
   C   6    0.2883618910
   C   7    0.1990413542
   C   8    0.1468392588
   N   9   -0.1282157636
   O  10   -0.2164616356
   N  11    0.0806636099
   O  12    0.0414716773
   O  13   -0.5760148131


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2    3  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    119.999
   3    4    5  Car  Car  Car    120.001
   4    5    7  Car  Car   C3    120.004
   6    5    7  Car  Car   C3    119.995
   4    5    6  Car  Car  Car    120.001
   1    6   11  Car  Car  Ntr    119.962
   1    6    5  Car  Car  Car    119.999
   5    6   11  Car  Car  Ntr    120.039
   5    7    8  Car   C3   C3    119.992
   5    7   10  Car   C3   O3    120.004
   8    7   10   C3   C3   O3    120.004
   7    8    9   C3   C3   N3    119.992
   6   11   12  Car  Ntr   O2     59.958
   6   11   13  Car  Ntr   O-     60.034
  12   11   13   O2  Ntr   O-    119.992


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


CHIRAL ATOMS
   4    5    6   11    179.974