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3-chloro-6-phenylpyridazine-4-carboxylic acid
3-chloro-6-phenylpyridazine-4-carboxylic acid
ID: BP-11778
Supplier:BroadPharm

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SMILES:c1(cc(nnc1Cl)c1ccccc1)C(=O)O	
FORMULA: C11H7ClN2O2
MASS: 234.6385
EXACT MASS: 234.0196052
INTERATOMIC DISTANCES

              C   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    1.0375     0.0000 
   N   3    1.1985     0.6000     0.0000 
   C   4    0.6000     1.1985     1.0375     0.0000 
   C   5    0.5975     0.6010     1.0398     1.0378     0.0000 
   C   6    0.6010     1.5869     1.7995     1.0398     1.0375     0.0000 
   C   7    1.0378     1.0398     0.6010     0.5975     1.2000     1.5863 
   O   8    1.0363     1.7975     2.1601     1.5840     1.1965     0.5959 
   C   9    1.5865     1.5878     1.0398     1.0378     1.8000     2.0776 
  Cl  10    1.0378     1.0398     1.5878     1.5865     0.6000     1.1985 
   O  11    1.0375     2.0750     2.1600     1.1985     1.5829     0.5975 
   C  12    2.0776     1.8000     1.2000     1.5863     2.1636     2.6150 
   C  13    1.8000     2.0776     1.5863     1.2000     2.1626     2.1636 
   C  14    2.4000     2.6147     2.0776     1.8000     2.7490     2.7498 
   C  15    2.6147     2.4000     1.8000     2.0776     2.7498     3.1174 
   C  16    2.7490     2.7498     2.1636     2.1626     3.0000     3.1743 

              C   7      O   8      C   9     Cl  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    2.0740     0.0000 
   C   9    0.6000     2.6109     0.0000 
  Cl  10    1.8000     1.0375     2.4000     0.0000 
   O  11    1.7960     1.0342     2.1600     1.7960     0.0000 
   C  12    1.0398     3.1139     0.6010     2.7498     2.7469     0.0000 
   C  13    1.0378     2.7457     0.5975     2.7490     2.0776     1.0375 
   C  14    1.5865     3.3368     1.0378     3.3402     2.6147     1.1985 
   C  15    1.5878     3.6457     1.0398     3.3408     3.1726     0.6000 
   C  16    1.8000     3.7426     1.2000     3.6000     3.1154     1.0398 

              C  13      C  14      C  15      C  16
              --------------------------------------------
   C  13    0.0000 
   C  14    0.6000     0.0000 
   C  15    1.1985     1.0375     0.0000 
   C  16    1.0378     0.5975     0.6010     0.0000 



ATOMIC CHARGES
   C   1    0.1114457021
   N   2   -0.1361745284
   N   3   -0.1471770654
   C   4    0.0299480316
   C   5    0.1661743775
   C   6    0.3901659837
   C   7    0.1031496998
   O   8   -0.2404642355
   C   9    0.0194069052
  Cl  10   -0.0592172077
   O  11   -0.2404642355
   C  12    0.0015533317
   C  13    0.0015533317
   C  14    0.0000493388
   C  15    0.0000493388
   C  16    0.0000012319


BOND ANGLES
   4    1    5  Car  Car  Car    120.140
   4    1    6  Car  Car  Cac    119.944
   5    1    6  Car  Car  Cac    119.917
   3    2    5  Nar  Nar  Car    119.944
   2    3    7  Nar  Nar  Car    119.944
   1    4    7  Car  Car  Car    120.140
   1    5    2  Car  Car  Nar    119.917
   2    5   10  Nar  Car   Cl    119.944
   1    5   10  Car  Car   Cl    120.140
   1    6    8  Car  Cac O.co2    119.944
   1    6   11  Car  Cac O.co2    119.917
   8    6   11 O.co2  Cac O.co2    120.140
   4    7    9  Car  Car  Car    120.140
   3    7    4  Nar  Car  Car    119.917
   3    7    9  Nar  Car  Car    119.944
   7    9   12  Car  Car  Car    119.944
   7    9   13  Car  Car  Car    120.140
  12    9   13  Car  Car  Car    119.917
   9   12   15  Car  Car  Car    119.944
   9   13   14  Car  Car  Car    120.140
  13   14   16  Car  Car  Car    120.140
  12   15   16  Car  Car  Car    119.944
  14   16   15  Car  Car  Car    119.917


TORSION ANGLES
   3    2    5    1      0.026
   3    2    5   10    179.974
   7    3    2    5      0.026
   7    4    1    5      0.026
   7    4    1    6    179.974
   2    5    1    4      0.026
   2    5    1    6    179.974
  10    5    1    4    179.974
  10    5    1    6      0.026
   8    6    1    4    179.974
   8    6    1    5      0.026
  11    6    1    4      0.026
  11    6    1    5    179.974
   9    7    4    1    179.974
   3    7    4    1      0.026
  12    9    7    4    179.974
  12    9    7    3      0.026
  13    9    7    4      0.026
  13    9    7    3    179.974
  15   12    9    7    179.974
  15   12    9   13      0.026
  14   13    9    7    179.974
  14   13    9   12      0.026
  16   14   13    9      0.026
  16   15   12    9      0.026
  15   16   14   13      0.026
   4    7    3    2      0.026
   9    7    3    2    179.974
  14   16   15   12      0.026