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4-Nitrophenylethylamine hydrobromide
4-Nitrophenylethylamine hydrobromide ID: B187370
CAS:69447-84-3
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:[N+](=O)(c1ccc(cc1)CCN)[O-].Br	
FORMULA: C8H11BrN2O2
MASS: 247.0891
EXACT MASS: 246.0003896
INTERATOMIC DISTANCES

              N   1      C   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.6000     0.0000 
   O   3    0.6010     1.0398     0.0000 
   O   4    0.5975     1.0378     1.0375     0.0000 
   C   5    1.0398     0.6010     1.2000     1.5863     0.0000 
   C   6    1.0378     0.5975     1.5863     1.2000     1.0375     0.0000 
   C   7    1.5878     1.0398     1.8000     2.0776     0.6000     1.1985 
   C   8    1.5865     1.0378     2.0776     1.8000     1.1985     0.6000 
   C   9    1.8000     1.2000     2.1636     2.1626     1.0398     1.0378 
  Br  10    3.6475     3.0519     4.0325     3.9266     2.8777     2.7273 
   N  11    3.3408     2.7498     3.6000     3.7465     2.4000     2.6147 
   C  12    2.7498     2.1636     3.0000     3.1743     1.8000     2.0776 
   C  13    2.4000     1.8000     2.7498     2.7490     1.5878     1.5865 
   H  14    4.2443     3.6475     4.6186     4.5264     3.4513     3.3269 

              C   7      C   8      C   9     Br  10      N  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0375     0.0000 
   C   9    0.6010     0.5975     0.0000 
  Br  10    2.3176     2.1280     1.8692     0.0000 
   N  11    1.8000     2.0776     1.5878     0.9804     0.0000 
   C  12    1.2000     1.5863     1.0398     1.3081     0.6000     0.0000 
   C  13    1.0398     1.0378     0.6000     1.2900     1.0398     0.6010 
   H  14    2.8777     2.7273     2.4585     0.6000     1.3081     1.7836 

              C  13      H  14
              ----------------------
   C  13    0.0000 
   H  14    1.8692     0.0000 



ATOMIC CHARGES
   N   1    0.0809136565
   C   2    0.2900368159
   O   3   -0.5760073424
   O   4    0.0414810530
   C   5    0.0749467998
   C   6    0.0749467998
   C   7    0.0020859410
   C   8    0.0020859410
   C   9   -0.0202849760
  Br  10   -0.1126262476
   N  11   -0.1310185300
   C  12    0.1139709161
   C  13    0.0468429251
   H  14    0.1126262476


BOND ANGLES
   2    1    3  Car  Ntr   O-    119.944
   2    1    4  Car  Ntr   O2    120.140
   3    1    4   O-  Ntr   O2    119.917
   1    2    5  Ntr  Car  Car    119.944
   1    2    6  Ntr  Car  Car    120.140
   5    2    6  Car  Car  Car    119.917
   2    5    7  Car  Car  Car    119.944
   2    6    8  Car  Car  Car    120.140
   5    7    9  Car  Car  Car    119.944
   6    8    9  Car  Car  Car    120.140
   8    9   13  Car  Car   C3    120.140
   7    9    8  Car  Car  Car    119.917
   7    9   13  Car  Car   C3    119.944
  11   12   13   N3   C3   C3    119.944
   9   13   12  Car   C3   C3    119.944


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