Sign In Join Free

Products Information

Sulfapiridazin sodium
Sulfapiridazin sodium ID: BBC/495
CAS:2577-32-4
Supplier:Aronis

Get a quote


SMILES:S(=O)(=O)([N-]c1nnc(OC)cc1)c1ccc(N)cc1.[Na+]	168960
FORMULA: C11H11N4NaO3S
MASS: 302.2848
EXACT MASS: 302.0449555
INTERATOMIC DISTANCES

              S   1      O   2      O   3      O   4      N   5      N   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    1.0000     0.0000 
   O   3    1.0000     2.0000     0.0000 
   O   4    4.5825     5.3785     3.8822     0.0000 
   N   5    1.0000     1.4143     1.4141     4.0000     0.0000 
   N   6    2.6457     3.1196     2.5035     2.6458     1.7320     0.0000 
   N   7    3.9967     4.1199     4.1199     7.8072     4.9966     6.5541 
   N   8    3.4640     4.0576     3.0879     1.7321     2.6457     1.0000 
   C   9    0.9967     1.4119     1.4119     5.2889     1.9966     3.6023 
   C  10    1.7292     1.5026     2.3922     6.2426     2.6426     4.3558 
   C  11    1.7292     2.3921     1.5027     5.1933     2.6426     3.9967 
   C  12    2.9967     3.1592     3.1592     6.9253     3.9967     5.5645 
   C  13    2.6426     2.5003     3.1170     6.9974     3.6023     5.2883 
   C  14    2.6426     3.1169     2.5003     6.0797     3.6023     4.9966 
   C  15    1.7320     2.3942     1.5059     3.0000     1.0000     1.0000 
   C  16    1.9999     2.9093     1.2392     2.6458     1.7319     1.7320 
   C  17    3.0000     3.8982     2.1917     1.7320     2.6457     2.0000 
   C  18    3.6055     4.3814     2.9671     1.0000     3.0000     1.7320 
   C  19    5.2915     5.9940     4.6980     1.0000     4.5825     3.0000 
  Na  20    3.9042     2.9046     4.9039     7.9915     4.0542     5.4301 

              N   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    7.2078     0.0000 
   C   9    3.0000     4.3558     0.0000 
   C  10    2.6458     5.1932     1.0001     0.0000 
   C  11    2.6457     4.5793     1.0000     1.7322     0.0000 
   C  12    1.0000     6.2417     2.0000     1.7322     1.7320     0.0000 
   C  13    1.7321     6.0797     1.7321     1.0000     2.0001     1.0001 
   C  14    1.7320     5.5644     1.7320     2.0000     1.0000     0.9999 
   C  15    5.5644     1.7320     2.6425     3.4612     2.9967     4.5793 
   C  16    5.2883     2.0000     2.6432     3.6032     2.6426     4.3558 
   C  17    6.0797     1.7320     3.6032     4.5805     3.4612     5.1933 
   C  18    6.9969     0.9999     4.3562     5.2890     4.3559     6.0798 
   C  19    8.7147     2.0000     6.0800     6.9974     6.0797     7.8072 
  Na  20    5.5175     6.4298     4.0054     3.3440     4.9703     4.8625 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7321     0.0000 
   C  15    4.3558     3.9966     0.0000 
   C  16    4.3562     3.6023     0.9999     0.0000 
   C  17    5.2890     4.3559     1.7320     1.0001     0.0000 
   C  18    6.0801     5.2884     2.0000     1.7321     1.0000     0.0000 
   C  19    7.8075     6.9969     3.6055     3.4641     2.6457     1.7320 
  Na  20    3.8707     5.3388     5.0292     5.7407     6.6942     7.0004 

              C  19     Na  20
              ----------------------
   C  19    0.0000 
  Na  20    8.4295     0.0000 



ATOMIC CHARGES
   S   1    0.0000000000
   O   2    0.0000000000
   O   3    0.0000000000
   O   4    0.0000000000
   N   5   -1.0000000000
   N   6    0.0000000000
   N   7    0.0000000000
   N   8    0.0000000000
   C   9    0.0000000000
   C  10    0.0000000000
   C  11    0.0000000000
   C  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000
   C  15    0.0000000000
   C  16    0.0000000000
   C  17    0.0000000000
   C  18    0.0000000000
   C  19    0.0000000000
  Na  20    0.0000000000


BOND ANGLES
   2    1    3   O2  So2   O2    179.974
   2    1    5   O2  So2  Npl     90.004
   2    1    9   O2  So2  Car     90.000
   3    1    5   O2  So2  Npl     89.996
   3    1    9   O2  So2  Car     90.000
   5    1    9  Npl  So2  Car    179.974
  18    4   19  Car   O3   C3    119.993
   1    5   15  So2  Npl  Car    120.003
   8    6   15  Nar  Nar  Car    119.998
   6    8   18  Nar  Nar  Car    120.005
   1    9   10  So2  Car  Car    119.995
   1    9   11  So2  Car  Car    120.004
  10    9   11  Car  Car  Car    120.002
   9   10   13  Car  Car  Car    119.995
   9   11   14  Car  Car  Car    119.999
   7   12   13  Npl  Car  Car    119.994
   7   12   14  Npl  Car  Car    120.008
  13   12   14  Car  Car  Car    119.998
  10   13   12  Car  Car  Car    119.999
  11   14   12  Car  Car  Car    120.008
   5   15    6  Npl  Car  Nar    119.998
   5   15   16  Npl  Car  Car    119.999
   6   15   16  Nar  Car  Car    120.003
  15   16   17  Car  Car  Car    119.997
  16   17   18  Car  Car  Car    120.000
   4   18    8   O3  Car  Nar    120.010
   4   18   17   O3  Car  Car    119.993
   8   18   17  Nar  Car  Car    119.997


TORSION ANGLES
   2    1    5   15    179.974
   3    1    5   15      0.026
   9    1    5   15      0.026
   2    1    9   10      0.026
   2    1    9   11    179.974
   3    1    9   10    179.974
   3    1    9   11      0.026
   5    1    9   10    179.974
   5    1    9   11      0.026
  19    4   18    8      0.026
  19    4   18   17    179.974
   1    5   15    6    179.974
   1    5   15   16      0.026
  15    6    8   18      0.026
   8    6   15    5    179.974
   8    6   15   16      0.026
   6    8   18    4    179.974
   6    8   18   17      0.026
   1    9   10   13    179.974
  11    9   10   13      0.026
   1    9   11   14    179.974
  10    9   11   14      0.026
   9   10   13   12      0.026
   9   11   14   12      0.026
   7   12   13   10    179.974
  14   12   13   10      0.026
   7   12   14   11    179.974
  13   12   14   11      0.026
   5   15   16   17    179.974
   6   15   16   17      0.026
  15   16   17   18      0.026
  16   17   18    4    179.974
  16   17   18    8      0.026