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4-Iodo-1-methylpyrazole
4-Iodo-1-methylpyrazole ID: CHH11002
CAS:39806-90-1
Supplier:ChemiK Co.,Ltd.

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SMILES:n1(ncc(c1)I)C	
FORMULA: C4H5IN2
MASS: 208.0004
EXACT MASS: 207.9497462
INTERATOMIC DISTANCES

              N   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    0.8938     0.0000 
   C   3    1.4462     0.8937     0.0000 
   C   4    1.4461     1.4461     0.8938     0.0000 
   C   5    0.8937     1.4462     1.4462     0.8938     0.0000 
   C   6    0.8938     1.5927     2.3127     2.3127     1.5927     0.0000 
   I   7    2.3127     2.3127     1.5927     0.8938     1.5927     3.1462 

              I   7
              -----------
   I   7    0.0000 



ATOMIC CHARGES
   N   1   -0.2468949121
   N   2   -0.1671374295
   C   3    0.1274037335
   C   4    0.0696284220
   C   5    0.1024588341
   C   6    0.1537776387
   I   7   -0.0392362868


BOND ANGLES
   2    1    5  Nar  Nar  Car    108.001
   2    1    6  Nar  Nar   C3    125.997
   5    1    6  Car  Nar   C3    126.002
   1    2    3  Nar  Nar  Car    108.001
   2    3    4  Nar  Car  Car    107.996
   3    4    5  Car  Car  Car    108.007
   3    4    7  Car  Car    I    125.997
   5    4    7  Car  Car    I    125.997
   1    5    4  Nar  Car  Car    107.996


TORSION ANGLES
   5    1    2    3      0.026
   6    1    2    3    179.974
   1    2    3    4      0.026
   2    3    4    5      0.026
   2    3    4    7    179.974
   3    4    5    1      0.026
   7    4    5    1    179.974
   2    1    5    4      0.026
   6    1    5    4    179.974