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1-methyl-1H-imidazole-4-carboxylic acid
1-methyl-1H-imidazole-4-carboxylic acid ID: API-9364
CAS:41716-18-1
Supplier:APIchem

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SMILES:OC(=O)c1ncn(c1)C	ChemMol.com
FORMULA: C5H6N2O2
MASS: 126.1133
EXACT MASS: 126.0429274
INTERATOMIC DISTANCES

              O   1      O   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   N   3    3.3318     3.0608     0.0000 
   N   4    2.0886     2.6767     1.6180     0.0000 
   C   5    2.6767     2.0885     1.0000     1.6180     0.0000 
   C   6    1.7321     1.7320     1.6180     1.0000     0.9999     0.0000 
   C   7    3.0608     3.3317     1.0000     0.9999     1.6180     1.6180 
   C   8    4.3155     3.8542     1.0000     2.5876     1.7820     2.5876 
   C   9    0.9999     1.0000     2.5877     1.7821     1.7820     1.0001 
   H  10    2.9537     1.9695     1.4537     2.2160     0.6200     1.4537 
   H  11    3.5405     3.9407     1.4537     1.4537     2.2160     2.2160 
   H  12    4.4556     4.2215     1.1766     2.5416     2.1362     2.7749 
   H  13    4.9287     4.3887     1.6200     3.1981     2.3514     3.1981 
   H  14    4.2618     3.5577     1.1766     2.7749     1.5990     2.5416 
   H  15    0.6200     1.8397     3.9055     2.7084     3.1840     2.2901 

              C   7      C   8      C   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7820     0.0000 
   C   9    2.5876     3.5202     0.0000 
   H  10    2.2160     1.9763     1.9763     0.0000 
   H  11    0.6200     1.9763     3.1610     2.7974     0.0000 
   H  12    1.5990     0.6200     3.7583     2.4545     1.5987     0.0000 
   H  13    2.3514     0.6200     4.1143     2.4539     2.4539     0.8768 
   H  14    2.1362     0.6200     3.3804     1.5987     2.4545     1.2400 
   H  15    3.6771     4.8764     1.4157     3.3853     4.1605     5.0458 

              H  13      H  14      H  15
              ---------------------------------
   H  13    0.0000 
   H  14    0.8768     0.0000 
   H  15    5.4836     4.7820     0.0000 



ATOMIC CHARGES
   O   1   -0.4760368373
   O   2   -0.2433477667
   N   3   -0.3390485389
   N   4   -0.2291872755
   C   5    0.0380050290
   C   6    0.1650356188
   C   7    0.0966223783
   C   8    0.0127459377
   C   9    0.3568082123
   H  10    0.0833044364
   H  11    0.1028704646
   H  12    0.0455902915
   H  13    0.0455902915
   H  14    0.0455902915
   H  15    0.2954574666


BOND ANGLES
   9    1   15   C2   O3   HO    120.003
   5    3    7  Car  Nar  Car    107.997
   5    3    8  Car  Nar   C3    126.001
   7    3    8  Car  Nar   C3    126.001
   6    4    7  Car  Nar  Car    108.000
   3    5    6  Nar  Car  Car    108.001
   3    5   10  Nar  Car   HC    125.999
   6    5   10  Car  Car   HC    126.000
   4    6    5  Nar  Car  Car    108.000
   4    6    9  Nar  Car   C2    125.998
   5    6    9  Car  Car   C2    126.002
   3    7    4  Nar  Car  Nar    108.001
   3    7   11  Nar  Car   HC    125.999
   4    7   11  Nar  Car   HC    126.000
   3    8   12  Nar   C3   HC     90.000
   3    8   13  Nar   C3   HC    179.974
   3    8   14  Nar   C3   HC     90.000
  12    8   13   HC   C3   HC     90.000
  12    8   14   HC   C3   HC    179.974
  13    8   14   HC   C3   HC     90.000
   1    9    2   O3   C2   O2    120.003
   1    9    6   O3   C2  Car    120.003
   2    9    6   O2   C2  Car    119.994


TORSION ANGLES
  15    1    9    2      0.026
  15    1    9    6    179.974
   7    3    5    6      0.026
   7    3    5   10    179.974
   8    3    5    6    179.974
   8    3    5   10      0.026
   5    3    7    4      0.026
   5    3    7   11    179.974
   8    3    7    4    179.974
   8    3    7   11      0.026
   5    3    8   12    179.974
   5    3    8   13    180.000
   5    3    8   14      0.026
   7    3    8   12      0.026
   7    3    8   13    180.000
   7    3    8   14    179.974
   7    4    6    5      0.026
   7    4    6    9    179.974
   6    4    7    3      0.026
   6    4    7   11    179.974
   3    5    6    4      0.026
   3    5    6    9    179.974
  10    5    6    4    179.974
  10    5    6    9      0.026
   4    6    9    1      0.026
   4    6    9    2    179.974
   5    6    9    1    179.974
   5    6    9    2      0.026