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Salazodin 2-hydroxy-5-[(4-{[(6-methoxy-3-pyridazinyl)amino]sulfonyl}phenyl)diazenyl]benzoic acid
Salazodin
2-hydroxy-5-[(4-{[(6-methoxy-3-pyridazinyl)amino]sulfonyl}phenyl)diazenyl]benzoic acid ID: BBC/534
CAS:22933-72-8
Supplier:Aronis

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SMILES:c1(c(cc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)Nc1ccc(nn1)OC)C(=O)O)O	
FORMULA: C18H15N5O6S
MASS: 429.4066
EXACT MASS: 429.0743042
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.3195     0.0000 
   C   3    2.2972     1.3458     0.0000 
   C   4    2.6434     2.3111     1.3274     0.0000 
   C   5    2.2892     2.6570     2.2909     1.3134     0.0000 
   C   6    1.3055     2.2909     2.6570     2.3031     1.3458     0.0000 
   O   7    1.3457     2.2971     3.5263     3.9891     3.5211     2.2891 
   C   8    2.3069     1.3195     2.2972     3.5085     3.9762     3.5034 
   O   9    3.5192     2.3069     2.6708     3.9981     4.7907     4.5978 
   O  10    2.6707     2.2971     3.5263     4.6081     4.7924     3.9761 
   N  11    3.9731     3.5263     2.2971     1.3297     2.2891     3.5211 
   N  12    5.3188     4.8181     3.5262     2.6754     3.5210     4.8143 
   C  13    6.6325     6.0987     4.7831     3.9891     4.7869     6.1017 
   C  14    7.3933     7.0473     5.7911     4.7986     5.3187     6.6645 
   C  15    8.7096     8.3160     7.0320     6.0986     6.6484     7.9942 
   C  16    9.3079     8.7414     7.4091     6.6645     7.4116     8.7435 
   C  17    8.7138     7.9942     6.6484     6.1047     7.0373     8.3204 
   C  18    7.3983     6.6645     5.3187     4.8064     5.7974     7.0525 
   S  19   10.6376    10.0613     8.7255     7.9942     8.7276    10.0631 
   N  20   11.9672    11.3834    10.0452     9.3238    10.0470    11.3850 
   C  21   12.6738    12.1973    10.8780    10.0435    10.6375    11.9833 
   O  22   10.7244     9.9990     8.6535     8.1093     9.0047    10.3044 
   O  23   10.7184    10.2968     8.9959     8.1014     8.6528     9.9984 
   C  24   12.1815    11.8339    10.5530     9.5973    10.0452    11.3834 
   C  25   13.0814    12.8294    11.5823    10.5531    10.8814    12.2003 
   C  26   14.3688    14.0794    12.8144    11.8186    12.1845    13.5087 
   N  27   14.8025    14.3999    13.0967    12.1972    12.6911    14.0320 
   N  28   13.9988    13.5060    12.1815    11.3659    11.9672    13.3130 
   O  29   15.3274    15.1161    13.8803    12.8293    13.1009    14.4037 
   C  30   16.5857    16.3392    15.0864    14.0642    14.3725    15.6824 

              O   7      C   8      O   9      O  10      N  11      N  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    2.6707     0.0000 
   O   9    3.9901     1.3195     0.0000 
   O  10    2.3069     1.3457     2.2971     0.0000 
   N  11    5.3188     4.5943     4.8040     5.7975     0.0000 
   N  12    6.6645     5.7975     5.8188     7.0525     1.3457     0.0000 
   C  13    7.9782     7.0170     6.9112     8.3006     2.6594     1.3138 
   C  14    8.7255     8.0765     8.0966     9.3114     3.5210     2.2891 
   C  15   10.0453     9.2966     9.2221    10.5583     4.7986     3.5058 
   C  16   10.6536     9.5857     9.3264    10.8971     5.3348     3.9891 
   C  17   10.0490     8.7096     8.3160    10.0453     4.8064     3.5164 
   C  18    8.7297     7.3933     7.0473     8.7255     3.5315     2.3052 
   S  19   11.9833    10.8815    10.5735    12.2003     6.6645     5.3188 
   N  20   13.3129    12.1845    11.8385    13.5086     7.9941     6.6484 
   C  21   14.0147    13.0813    12.8294    14.3843     8.7234     7.3909 
   O  22   12.0604    10.6795    10.2147    12.0205     6.8022     5.4903 
   O  23   12.0551    11.2369    11.0783    12.5183     6.7927     5.4786 
   C  24   13.5059    12.8143    12.6957    14.0793     8.3115     7.0268 
   C  25   14.3843    13.8658    13.8223    15.1013     9.3056     8.0698 
   C  26   15.6789    15.0865    14.9897    16.3392    10.5531     9.2907 
   N  27   16.1335    15.3274    15.1161    16.6165    10.8937     9.5818 
   N  28   15.3405    14.3688    14.0794    15.6789    10.0435     8.7075 
   O  29   16.6165    16.1676    16.1332    17.3945    11.5970    10.3744 
   C  30   17.8829    17.3651    17.2844    18.6081    12.8143    11.5676 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.3353     0.0000 
   C  15    2.3109     1.3297     0.0000 
   C  16    2.6754     2.3110     1.3353     0.0000 
   C  17    2.3110     2.6627     2.3069     1.3354     0.0000 
   C  18    1.3354     2.3069     2.6627     2.3111     1.3297     0.0000 
   S  19    4.0051     3.5263     2.3110     1.3297     2.3111     3.5263 
   N  20    5.3347     4.8025     3.5262     2.6593     3.5262     4.8025 
   C  21    6.0986     5.3188     3.9891     3.5058     4.6001     5.7912 
   O  22    4.2251     4.1653     3.2025     1.8918     2.0118     3.3378 
   O  23    4.2201     3.3370     2.0103     1.8805     3.1901     4.1558 
   C  24    5.8058     4.7987     3.5210     3.5100     4.7924     5.7963 
   C  25    6.9111     5.7912     4.6002     4.7813     6.0872     7.0307 
   C  26    8.0911     7.0322     5.7912     5.7834     7.0307     8.0835 
   N  27    8.3159     7.4091     6.0986     5.7911     6.9111     8.0911 
   N  28    7.4091     6.6485     5.3188     4.7831     5.7912     7.0321 
   O  29    9.2220     8.0911     6.9111     7.0305     8.3052     9.3101 
   C  30   10.3815     9.2966     8.0766     8.0702     9.2976    10.3750 

              S  19      N  20      C  21      O  22      O  23      C  24
              ------------------------------------------------------------------
   S  19    0.0000 
   N  20    1.3296     0.0000 
   C  21    2.2891     1.3135     0.0000 
   O  22    1.3457     1.8918     3.1799     0.0000 
   O  23    1.3297     1.8804     1.9958     2.6754     0.0000 
   C  24    2.6488     2.2909     1.3274     3.8720     1.6407     0.0000 
   C  25    3.9762     3.5065     2.3070     5.1857     2.9014     1.3274 
   C  26    4.7813     3.9762     2.6628     5.8260     3.9331     2.2972 
   N  27    4.6000     3.5101     2.3110     5.3979     4.1032     2.6594 
   N  28    3.5058     2.2892     1.3297     4.1428     3.3218     2.2972 
   O  29    6.0870     5.3115     3.9980     7.1580     5.1568     3.5205 
   C  30    7.0184     6.0766     4.7929     7.9652     6.2289     4.5943 

              C  25      C  26      N  27      N  28      O  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.3297     0.0000 
   N  27    2.3110     1.3354     0.0000 
   N  28    2.6628     2.3070     1.3354     0.0000 
   O  29    2.3109     1.3353     2.3069     3.5252     0.0000 
   C  30    3.5111     2.2971     2.6547     3.9901     1.3137     0.0000 




ATOMIC CHARGES
   C   1    0.2021368870
   C   2    0.1201110221
   C   3    0.0307208319
   C   4    0.1032956748
   C   5    0.0241934201
   C   6    0.0438518663
   O   7   -0.2863458905
   C   8    0.3909041187
   O   9   -0.2404361278
   O  10   -0.2404361278
   N  11   -0.1479956911
   N  12   -0.1480000536
   C  13    0.1029624166
   C  14    0.0222866853
   C  15    0.0218521504
   C  16    0.1271937462
   C  17    0.0218521504
   C  18    0.0222866853
   S  19    0.0942472674
   N  20   -0.0753299559
   C  21    0.1931431367
   O  22   -0.1482576800
   O  23   -0.1482576800
   C  24    0.0442589333
   C  25    0.0622614751
   C  26    0.2440427491
   N  27   -0.1089724141
   N  28   -0.1266958422
   O  29   -0.4551514566
   C  30    0.2542777027


BOND ANGLES
   2    1    6  Car  Car  Car    121.550
   6    1    7  Car  Car   O3    119.396
   2    1    7  Car  Car   O3    119.053
   1    2    8  Car  Car  Cac    121.891
   1    2    3  Car  Car  Car    119.053
   3    2    8  Car  Car  Cac    119.055
   2    3    4  Car  Car  Car    119.657
   3    4    5  Car  Car  Car    120.338
   3    4   11  Car  Car   N2    119.657
   5    4   11  Car  Car   N2    120.005
   4    5    6  Car  Car  Car    120.005
   1    6    5  Car  Car  Car    119.396
   2    8    9  Car  Cac O.co2    121.891
   2    8   10  Car  Cac O.co2    119.055
   9    8   10 O.co2  Cac O.co2    119.053
   4   11   12  Car   N2   N2    179.974
  11   12   13   N2   N2  Car    179.302
  12   13   18   N2  Car  Car    120.951
  12   13   14   N2  Car  Car    119.558
  14   13   18  Car  Car  Car    119.491
  13   14   15  Car  Car  Car    120.256
  14   15   16  Car  Car  Car    120.260
  15   16   17  Car  Car  Car    119.483
  15   16   19  Car  Car  So2    120.260
  17   16   19  Car  Car  So2    120.257
  16   17   18  Car  Car  Car    120.257
  13   18   17  Car  Car  Car    120.254
  16   19   20  Car  So2  Npl    179.974
  16   19   22  Car  So2   O2     90.000
  16   19   23  Car  So2   O2     90.000
  20   19   22  Npl  So2   O2     90.000
  20   19   23  Npl  So2   O2     90.000
  22   19   23   O2  So2   O2    179.974
  19   20   21  So2  Npl  Car    120.008
  20   21   24  Npl  Car  Car    120.331
  20   21   28  Npl  Car  Nar    120.008
  24   21   28  Car  Car  Nar    119.661
  21   24   25  Car  Car  Car    120.678
  24   25   26  Car  Car  Car    119.661
  25   26   27  Car  Car  Nar    120.254
  25   26   29  Car  Car   O3    120.256
  27   26   29  Nar  Car   O3    119.491
  26   27   28  Car  Nar  Nar    119.493
  21   28   27  Car  Nar  Nar    120.254
  26   29   30  Car   O3   C3    120.256


TORSION ANGLES
   2    1    6    5      0.026
   7    1    6    5    179.974
   6    1    2    8    179.974
   6    1    2    3      0.026
   7    1    2    8      0.026
   7    1    2    3    179.974
   1    2    8    9    179.974
   1    2    8   10      0.026
   3    2    8    9      0.026
   3    2    8   10    179.974
   1    2    3    4      0.026
   8    2    3    4    179.974
   2    3    4    5      0.026
   2    3    4   11    179.974
   3    4    5    6      0.026
  11    4    5    6    179.974
   3    4   11   12    180.000
   5    4   11   12    180.000
   4    5    6    1      0.026
   4   11   12   13    180.000
  11   12   13   18      0.026
  11   12   13   14    179.974
  12   13   18   17    179.974
  14   13   18   17      0.026
  12   13   14   15    179.974
  18   13   14   15      0.026
  13   14   15   16      0.026
  14   15   16   17      0.026
  14   15   16   19    179.974
  15   16   17   18      0.026
  19   16   17   18    179.974
  15   16   19   20    180.000
  15   16   19   22    179.974
  15   16   19   23      0.026
  17   16   19   20    180.000
  17   16   19   22      0.026
  17   16   19   23    179.974
  16   17   18   13      0.026
  16   19   20   21    180.000
  22   19   20   21    179.974
  23   19   20   21      0.026
  19   20   21   24      0.026
  19   20   21   28    179.974
  20   21   24   25    179.974
  28   21   24   25      0.026
  20   21   28   27    179.974
  24   21   28   27      0.026
  21   24   25   26      0.026
  24   25   26   27      0.026
  24   25   26   29    179.974
  25   26   27   28      0.026
  29   26   27   28    179.974
  25   26   29   30    179.974
  27   26   29   30      0.026
  26   27   28   21      0.026