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1-(2-bromoethyl)-4-ethyl-1H-tetrazol-5(4H)-one
1-(2-bromoethyl)-4-ethyl-1H-tetrazol-5(4H)-one ID: B204115
CAS:84501-67-7
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(=O)n(nnn1CC)CCBr	
FORMULA: C5H9BrN4O
MASS: 221.0552
EXACT MASS: 219.9959729
INTERATOMIC DISTANCES

              C   1      N   2      N   3      N   4      N   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.7162     0.0000 
   N   3    1.1463     0.7045     0.0000 
   N   4    1.1476     1.1474     0.7078     0.0000 
   N   5    0.7084     1.1498     1.1436     0.7075     0.0000 
   O   6    0.7109     1.2709     1.8350     1.8377     1.2674     0.0000 
   C   7    1.2640     0.7040     1.2586     1.8309     1.8316     1.5442 
   C   8    1.2597     1.8363     1.8307     1.2620     0.7081     1.5432 
  Br   9    2.4924     1.8713     2.1874     2.8729     3.0210     2.7125 
   C  10    1.9016     1.2250     1.4801     2.1693     2.3620     2.2529 
   C  11    1.8990     2.3678     2.1712     1.4835     1.2311     2.2535 

              C   7      C   8     Br   9      C  10      C  11
              -------------------------------------------------------
   C   7    0.0000 
   C   8    2.4917     0.0000 
  Br   9    1.2291     3.7028     0.0000 
   C  10    0.7111     3.0584     0.7075     0.0000 
   C  11    3.0598     0.7126     4.2308     3.5524     0.0000 



ATOMIC CHARGES
   C   1    0.3654885518
   N   2   -0.1808729459
   N   3   -0.0420526475
   N   4   -0.0420786174
   N   5   -0.1817927831
   O   6   -0.2431672111
   C   7    0.1462213871
   C   8    0.1340883852
  Br   9   -0.0785987334
   C  10    0.0941285205
   C  11    0.0286360938


BOND ANGLES
   2    1    5  Nar  Car  Nar    107.629
   2    1    6  Nar  Car   O2    125.877
   5    1    6  Nar  Car   O2    126.494
   1    2    3  Car  Nar  Nar    107.588
   1    2    7  Car  Nar   C3    125.758
   3    2    7  Nar  Nar   C3    126.654
   2    3    4  Nar  Nar  Nar    108.683
   3    4    5  Nar  Nar  Nar    107.805
   1    5    4  Car  Nar  Nar    108.296
   4    5    8  Nar  Nar   C3    126.120
   1    5    8  Car  Nar   C3    125.584
   2    7   10  Nar   C3   C3    119.918
   5    8   11  Nar   C3   C3    120.124
   7   10    9   C3   C3   Br    120.085


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