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4-[(2-hydroxy-1-naphthyl)hydrazono]-7-nitro-3-oxo-naphthalene-1-sulfonate
4-[(2-hydroxy-1-naphthyl)hydrazono]-7-nitro-3-oxo-naphthalene-1-sulfonate ID: AN-19131
CAS:5610-64-0
Supplier:AN PharmaTech Co Ltd

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SMILES:S(=O)(=O)([O-])C1=CC(=O)C(=NNc2c3c(ccc2O)cccc3)c2c1cc([N+](=O)[O-])cc2	7156935
FORMULA: C20H12N3O7S-
MASS: 438.3902
EXACT MASS: 438.0395957
TOTAL CHARGE: -1
INTERATOMIC DISTANCES

              S   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    3.4641     0.0000 
   O   3    5.5678     3.6056     0.0000 
   O   4    1.0000     4.3589     6.5574     0.0000 
   O   5    1.0000     3.0880     5.8079     1.4142     0.0000 
   O   6    1.0000     4.0576     5.5016     1.4142     2.0000     0.0000 
   O   7    4.6380     6.3175     5.3568     5.0454     5.5952     3.7033 
   O   8    3.5263     6.0659     6.1313     3.6587     4.5263     2.5263 
   N   9    4.5826     1.7320     2.0000     5.5678     4.5020     4.8716 
   N  10    4.0000     2.0000     1.7320     5.0000     4.1231     4.1231 
   N  11    3.6625     5.6381     5.2503     4.0454     4.6340     2.7118 
   C  12    1.7320     3.0000     4.0000     2.6457     2.3942     1.5060 
   C  13    2.6457     2.6458     3.0000     3.6055     3.1196     2.5036 
   C  14    1.0000     2.6458     4.5826     2.0000     1.4142     1.4142 
   C  15    3.0000     1.7321     2.6457     4.0000     3.1623     3.1623 
   C  16    2.0072     4.0415     4.6220     2.6381     2.9238     1.2285 
   C  17    3.5080     3.4922     2.6225     4.4017     4.1019     3.1283 
   C  18    6.2450     3.0000     2.6458     7.2111     6.0445     6.5928 
   C  19    1.7321     1.7320     4.3589     2.6458     1.5060     2.3942 
   C  20    2.6458     1.0000     3.4641     3.6056     2.5036     3.1197 
   C  21    5.5678     2.6457     1.7321     6.5574     5.5016     5.8080 
   C  22    3.0488     4.6536     4.4054     3.6405     3.9531     2.2278 
   C  23    7.2111     4.0000     3.0000     8.1854     7.0382     7.5143 
   C  24    3.6691     4.4241     3.4808     4.4163     4.4490     3.0216 
   C  25    6.0000     3.4641     1.0000     7.0000     6.0828     6.0828 
   C  26    7.5498     4.5826     2.6458     8.5440     7.5012     7.7287 
   C  27    6.0634     2.6224     3.4922     6.9783     5.7021     6.5588 
   C  28    7.0000     4.3589     1.7320     8.0000     7.0711     7.0711 
   C  29    7.9791     4.6219     4.0415     8.9295     7.7081     8.3617 
   C  30    6.9444     3.4807     4.4241     7.8220     6.4932     7.5026 
   C  31    7.8592     4.4053     4.6536     8.7641     7.4635     8.3565 
   H  32    1.7865     4.3809     5.2304     2.2096     2.7744     0.8282 
   H  33    4.0532     3.5458     2.0474     4.9737     4.5754     3.7313 
   H  34    1.8397     1.8397     4.8708     2.6009     1.2564     2.6815 
   H  35    4.2751     4.9366     3.5453     4.9942     5.0675     3.5879 
   H  36    4.4187     1.2347     2.6200     5.3763     4.2093     4.8302 
   H  37    8.1661     5.1927     3.1408     9.1610     8.1211     8.3317 
   H  38    5.5078     2.0473     3.5459     6.4052     5.1086     6.0476 
   H  39    7.3297     4.8708     1.8397     8.3273     7.4698     7.3247 
   H  40    8.5648     5.2303     4.3808     9.5218     8.3137     8.9215 
   H  41    6.9759     3.5453     4.9366     7.8101     6.4442     7.6025 
   H  42    8.3856     4.9223     5.2633     9.2728     7.9488     8.9137 
   H  43    5.9770     4.2100     0.6200     6.9530     6.2873     5.8240 

              O   7      O   8      N   9      N  10      N  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    1.7321     0.0000 
   N   9    6.0726     6.3056     0.0000 
   N  10    5.0725     5.3505     1.0001     0.0000 
   N  11    1.0000     1.0000     5.6344     4.6484     0.0000 
   C  12    3.5321     3.0659     3.4641     2.6457     2.7152     0.0000 
   C  13    3.6784     3.6672     2.6458     1.7320     3.0693     1.0000 
   C  14    4.4233     3.6719     3.6056     3.0000     3.5302     1.0000 
   C  15    4.6557     4.6454     1.7321     1.0000     4.0693     1.7320 
   C  16    2.6864     2.0246     4.4034     3.5081     1.7702     1.0416 
   C  17    3.0659     3.5321     3.0072     2.0073     2.7152     1.7760 
   C  18    7.6208     7.9963     1.7320     2.6458     7.2755     5.1962 
   C  19    5.2642     4.6492     3.0000     2.6458     4.4273     1.7321 
   C  20    5.3634     5.0660     2.0000     1.7321     4.6529     2.0000 
   C  21    6.6281     7.0576     1.0000     1.7321     6.3083     4.3589 
   C  22    1.7320     1.7320     4.6477     3.6691     1.0000     1.8001 
   C  23    8.2542     8.7743     2.6457     3.4641     7.9989     6.0828 
   C  24    2.0245     2.6864     4.0488     3.0489     1.7702     2.0693 
   C  25    6.3119     6.9803     1.7321     2.0000     6.1404     4.5826 
   C  26    8.0026     8.7124     3.0000     3.6056     7.8671     6.2450 
   C  27    8.0795     8.2453     2.0072     3.0072     7.6193     5.2837 
   C  28    7.0637     7.8596     2.6458     3.0000     6.9823     5.5678 
   C  29    9.2782     9.7460     3.5080     4.4033     8.9953     6.9721 
   C  30    9.1212     9.2660     3.0488     4.0488     8.6549     6.2774 
   C  31    9.6783     9.9725     3.6691     4.6477     9.2961     7.0585 
   H  32    2.8754     1.8115     4.9112     4.0533     1.8858     1.4559 
   H  33    3.4291     4.0839     2.7520     1.7865     3.2148     2.3300 
   H  34    5.8079     5.0765     3.3533     3.1408     4.9377     2.2901 
   H  35    1.8116     2.8755     4.3962     3.4078     1.8859     2.6893 
   H  36    6.4060     6.4851     0.6200     1.4158     5.8878     3.5192 
   H  37    8.4794     9.2531     3.6200     4.2101     8.3885     6.8428 
   H  38    7.7854     7.8406     1.7865     2.7519     7.2652     4.8307 
   H  39    6.9989     7.9200     3.1408     3.3533     7.0058     5.8193 
   H  40    9.6895    10.2301     4.0532     4.9111     9.4523     7.5119 
   H  41    9.4480     9.4900     3.4078     4.3962     8.9295     6.4581 
   H  42   10.2963    10.5734     4.2751     5.2588     9.9066     7.6397 
   H  43    5.2711     6.2086     2.6200     2.2900     5.2815     4.3433 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    1.0000     2.0000     0.0000 
   C  16    1.7761     1.7602     2.6902     0.0000 
   C  17    1.0416     2.6901     1.7602     2.0693     0.0000 
   C  18    4.3589     5.2915     3.4641     6.1272     4.5812     0.0000 
   C  19    2.0000     1.0001     1.7321     2.6799     3.0415     4.5826 
   C  20    1.7321     1.7321     1.0001     3.0416     2.6799     3.6055 
   C  21    3.4641     4.5826     2.6458     5.2402     3.6020     1.0000 
   C  22    2.0694     2.7087     3.0693     1.0416     1.8002     6.3073 
   C  23    5.1962     6.2450     4.3589     6.9722     5.2838     1.0000 
   C  24    1.8001     3.0693     2.7087     1.8002     1.0416     5.6079 
   C  25    3.6055     5.0000     3.0000     5.3334     3.4483     1.7321 
   C  26    5.2915     6.5574     4.5826     7.0426     5.1803     1.7320 
   C  27    4.5812     5.1802     3.6019     6.2838     5.0144     1.0416 
   C  28    4.5826     6.0000     4.0000     6.2861     4.3384     2.0000 
   C  29    6.1271     7.0425     5.2401     7.8988     6.2838     1.7760 
   C  30    5.6078     6.1047     4.6207     7.2900     6.0560     1.8001 
   C  31    6.3072     6.9804     5.3519     8.0420     6.6253     2.0693 
   H  32    2.3301     1.8711     3.1812     0.6200     2.6893     6.6423 
   H  33    1.4559     3.1811     1.8710     2.6893     0.6200     4.2006 
   H  34    2.6200     1.4158     2.2901     3.1709     3.6615     4.8212 
   H  35    2.3593     3.6892     3.2061     2.3594     1.4558     5.8628 
   H  36    2.8292     3.4849     1.8397     4.5169     3.3673     1.8397 
   H  37    5.8809     7.1725     5.1927     7.6214     5.7234     2.2901 
   H  38    4.2006     4.6524     3.2037     5.8505     4.7384     1.4559 
   H  39    4.8212     6.3328     4.3433     6.4615     4.4469     2.6200 
   H  40    6.6422     7.6189     5.7817     8.4178     6.7371     2.3300 
   H  41    5.8628     6.1910     4.8642     7.4879     6.3947     2.3593 
   H  42    6.9065     7.5268     5.9431     8.6318     7.2414     2.6893 
   H  43    3.3533     5.0104     3.1407     4.8578     2.7983     3.1408 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0000     0.0000 
   C  21    4.0000     3.0000     0.0000 
   C  22    3.5322     3.6767     5.3519     0.0000 
   C  23    5.5678     4.5826     1.7320     7.0586     0.0000 
   C  24    3.6767     3.5322     4.6208     1.0417     6.2775     0.0000 
   C  25    4.5826     3.6056     1.0001     5.2484     2.0000     4.3832 
   C  26    6.0000     5.0000     2.0000     6.9805     1.0000     6.1048 
   C  27    4.3383     3.4482     1.7602     6.6253     1.7761     6.0560 
   C  28    5.5678     4.5826     1.7321     6.1309     1.7321     5.2126 
   C  29    6.2860     5.3333     2.6901     8.0420     1.0416     7.2900 
   C  30    5.2125     4.3831     2.7087     7.6594     2.0694     7.0976 
   C  31    6.1308     5.2484     3.0693     8.3143     1.8001     7.6594 
   H  32    2.8622     3.3914     5.7818     1.4558     7.5120     2.3594 
   H  33    3.3913     2.8621     3.2038     2.3594     4.8308     1.4558 
   H  34    0.6200     1.4158     4.3433     4.0793     5.8193     4.2811 
   H  35    4.2806     4.0814     4.8642     1.4559     6.4581     0.6200 
   H  36    2.7431     1.7732     1.4158     4.8893     2.8292     4.3981 
   H  37    6.6200     5.6200     2.6200     7.5218     1.4158     6.6202 
   H  38    3.7767     2.9279     1.8711     6.2659     2.3301     5.7735 
   H  39    5.9770     5.0104     2.2901     6.2075     2.2901     5.2411 
   H  40    6.8816     5.9200     3.1811     8.5143     1.4559     7.7246 
   H  41    5.2551     4.5035     3.2061     7.9299     2.6893     7.4326 
   H  42    6.6538     5.7972     3.6892     8.9225     2.3593     8.2765 
   H  43    4.8708     4.0130     2.2901     4.5113     3.3533     3.5234 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.7321     0.0000 
   C  27    2.6799     2.6902     0.0000 
   C  28    1.0000     1.0001     3.0416     0.0000 
   C  29    3.0415     1.7602     2.0693     2.6799     0.0000 
   C  30    3.5322     3.0693     1.0416     3.6767     1.8002     0.0000 
   C  31    3.6767     2.7087     1.8002     3.5322     1.0416     1.0417 
   H  32    5.9201     7.6189     6.7371     6.8817     8.4178     7.7246 
   H  33    2.9280     4.6525     4.7384     3.7768     5.8505     5.7735 
   H  34    5.0104     6.3328     4.4468     5.9770     6.4614     5.2410 
   H  35    4.5035     6.1910     6.3947     5.2551     7.4879     7.4325 
   H  36    2.2901     3.3533     1.7670     3.1408     3.5612     2.7810 
   H  37    2.2901     0.6200     3.1851     1.4158     1.8547     3.4192 
   H  38    2.8622     3.1812     0.6200     3.3914     2.6893     1.4558 
   H  39    1.4158     1.4158     3.6615     0.6200     3.1709     4.2811 
   H  40    3.3913     1.8710     2.6893     2.8621     0.6200     2.3594 
   H  41    4.0814     3.6892     1.4559     4.2806     2.3593     0.6199 
   H  42    4.2806     3.2061     2.3594     4.0814     1.4558     1.4559 
   H  43    1.4157     2.8292     4.0436     1.8396     4.3825     4.9379 

              C  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   C  31    0.0000 
   H  32    8.5143     0.0000 
   H  33    6.2659     3.3093     0.0000 
   H  34    6.2074     3.2669     4.0042     0.0000 
   H  35    7.9299     2.8788     1.6657     4.8890     0.0000 
   H  36    3.5421     4.9740     3.2009     3.0000     4.8005     0.0000 
   H  37    2.8837     8.2039     5.1767     6.9508     6.6709     3.9665 
   H  38    2.3594     6.2739     4.5310     3.8522     6.1587     1.3812 
   H  39    4.0793     7.0700     3.8523     6.4201     5.2101     3.6739 
   H  40    1.4558     8.9497     6.2739     7.0699     7.8867     4.1469 
   H  41    1.4558     7.8868     6.1587     5.2101     7.8025     3.0468 
   H  42    0.6200     9.0943     6.8854     6.6960     8.5496     4.1206 
   H  43    5.0814     5.4759     2.1836     5.4053     3.4783     3.2400 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    3.7143     0.0000 
   H  39    1.6200     4.0042     0.0000 
   H  40    1.7531     3.3093     3.2669     0.0000 
   H  41    4.0333     1.6657     4.8890     2.8787     0.0000 
   H  42    3.2970     2.8788     4.6048     1.6657     1.6658     0.0000 
   H  43    3.2380     4.1359     1.7320     4.6553     5.4726     5.6787 

              H  43
              -----------
   H  43    0.0000 



ATOMIC CHARGES
   S   1   -0.0504985464
   O   2   -0.2855145118
   O   3   -0.5048432789
   O   4   -0.7201474574
   O   5   -0.1802547064
   O   6   -0.1802547064
   O   7   -0.5760391026
   O   8    0.0414411827
   N   9   -0.2329788712
   N  10   -0.1780558349
   N  11    0.0796128488
   C  12    0.0146864654
   C  13    0.0149711442
   C  14    0.0882584670
   C  15    0.1360503046
   C  16    0.0251373342
   C  17   -0.0453645711
   C  18    0.0082186923
   C  19    0.0117369770
   C  20    0.2080244689
   C  21    0.0972651121
   C  22    0.2738036004
   C  23   -0.0158382413
   C  24    0.0162461828
   C  25    0.1398844764
   C  26   -0.0504629023
   C  27   -0.0520945845
   C  28   -0.0176868493
   C  29   -0.0539682298
   C  30   -0.0611069569
   C  31   -0.0611650732
   H  32    0.0691904214
   H  33    0.0626393066
   H  34    0.0675328707
   H  35    0.0685362201
   H  36    0.1745290982
   H  37    0.0624760257
   H  38    0.0624217790
   H  39    0.0654741975
   H  40    0.0623624436
   H  41    0.0617770181
   H  42    0.0617763002
   H  43    0.2922214867


BOND ANGLES
   4    1    5   O-  Sac   O2     90.000
   4    1    6   O-  Sac   O2     90.000
   4    1   14   O-  Sac   C2    179.974
   5    1    6   O2  Sac   O2    179.974
   5    1   14   O2  Sac   C2     90.000
   6    1   14   O2  Sac   C2     90.000
  25    3   43  Car   O3   HO    119.998
  10    9   21   N2  Npl  Car    119.998
  10    9   36   N2  Npl   HC    120.000
  21    9   36  Car  Npl   HC    120.002
   9   10   15  Npl   N2   C2    119.998
   7   11    8   O-  Ntr   O2    120.006
   7   11   22   O-  Ntr  Car    119.999
   8   11   22   O2  Ntr  Car    119.995
  13   12   14  Car  Car   C2    120.001
  13   12   16  Car  Car  Car    120.886
  14   12   16   C2  Car  Car    119.113
  12   13   15  Car  Car   C2    120.001
  12   13   17  Car  Car  Car    120.882
  15   13   17   C2  Car  Car    119.118
   1   14   12  Sac   C2  Car    120.001
   1   14   19  Sac   C2   C2    119.998
  12   14   19  Car   C2   C2    120.001
  10   15   13   N2   C2  Car    120.001
  10   15   20   N2   C2   C2    119.998
  13   15   20  Car   C2   C2    120.001
  12   16   22  Car  Car  Car    119.558
  12   16   32  Car  Car   HC    120.230
  22   16   32  Car  Car   HC    120.211
  13   17   24  Car  Car  Car    119.563
  13   17   33  Car  Car   HC    120.226
  24   17   33  Car  Car   HC    120.211
  21   18   23  Car  Car  Car    120.001
  21   18   27  Car  Car  Car    119.113
  23   18   27  Car  Car  Car    120.886
  14   19   20   C2   C2   C2    119.998
  14   19   34   C2   C2   HC    120.000
  20   19   34   C2   C2   HC    120.002
   2   20   15   O2   C2   C2    120.001
   2   20   19   O2   C2   C2    120.001
  15   20   19   C2   C2   C2    119.998
   9   21   18  Npl  Car  Car    120.001
   9   21   25  Npl  Car  Car    119.998
  18   21   25  Car  Car  Car    120.001
  11   22   16  Ntr  Car  Car    120.226
  11   22   24  Ntr  Car  Car    120.219
  16   22   24  Car  Car  Car    119.555
  18   23   26  Car  Car  Car    120.001
  18   23   29  Car  Car  Car    120.882
  26   23   29  Car  Car  Car    119.118
  17   24   22  Car  Car  Car    119.555
  17   24   35  Car  Car   HC    120.220
  22   24   35  Car  Car   HC    120.225
   3   25   21   O3  Car  Car    120.001
   3   25   28   O3  Car  Car    120.001
  21   25   28  Car  Car  Car    119.998
  23   26   28  Car  Car  Car    120.001
  23   26   37  Car  Car   HC    120.001
  28   26   37  Car  Car   HC    119.998
  18   27   30  Car  Car  Car    119.558
  18   27   38  Car  Car   HC    120.230
  30   27   38  Car  Car   HC    120.211
  25   28   26  Car  Car  Car    119.998
  25   28   39  Car  Car   HC    120.002
  26   28   39  Car  Car   HC    120.000
  23   29   31  Car  Car  Car    119.563
  23   29   40  Car  Car   HC    120.226
  31   29   40  Car  Car   HC    120.211
  27   30   31  Car  Car  Car    119.555
  27   30   41  Car  Car   HC    120.228
  31   30   41  Car  Car   HC    120.217
  29   31   30  Car  Car  Car    119.555
  29   31   42  Car  Car   HC    120.220
  30   31   42  Car  Car   HC    120.225


TORSION ANGLES
   4    1   14   12    180.000
   4    1   14   19    180.000
   5    1   14   12    179.974
   5    1   14   19      0.026
   6    1   14   12      0.026
   6    1   14   19    179.974
  43    3   25   21    179.974
  43    3   25   28      0.026
  21    9   10   15    179.974
  36    9   10   15      0.026
  10    9   21   18    179.974
  10    9   21   25      0.026
  36    9   21   18      0.026
  36    9   21   25    179.974
   9   10   15   13    179.974
   9   10   15   20      0.026
   7   11   22   16    179.974
   7   11   22   24      0.026
   8   11   22   16      0.026
   8   11   22   24    179.974
  14   12   13   15      0.026
  14   12   13   17    179.974
  16   12   13   15    179.974
  16   12   13   17      0.026
  13   12   14    1    179.974
  13   12   14   19      0.026
  16   12   14    1      0.026
  16   12   14   19    179.974
  13   12   16   22      0.026
  13   12   16   32    179.974
  14   12   16   22    179.974
  14   12   16   32      0.026
  12   13   15   10    179.974
  12   13   15   20      0.026
  17   13   15   10      0.026
  17   13   15   20    179.974
  12   13   17   24      0.026
  12   13   17   33    179.974
  15   13   17   24    179.974
  15   13   17   33      0.026
   1   14   19   20    179.974
   1   14   19   34      0.026
  12   14   19   20      0.026
  12   14   19   34    179.974
  10   15   20    2      0.026
  10   15   20   19    179.974
  13   15   20    2    179.974
  13   15   20   19      0.026
  12   16   22   11    179.974
  12   16   22   24      0.026
  32   16   22   11      0.026
  32   16   22   24    179.974
  13   17   24   22      0.026
  13   17   24   35    179.974
  33   17   24   22    179.974
  33   17   24   35      0.026
  23   18   21    9    179.974
  23   18   21   25      0.026
  27   18   21    9      0.026
  27   18   21   25    179.974
  21   18   23   26      0.026
  21   18   23   29    179.974
  27   18   23   26    179.974
  27   18   23   29      0.026
  21   18   27   30    179.974
  21   18   27   38      0.026
  23   18   27   30      0.026
  23   18   27   38    179.974
  14   19   20    2    179.974
  14   19   20   15      0.026
  34   19   20    2      0.026
  34   19   20   15    179.974
   9   21   25    3      0.026
   9   21   25   28    179.974
  18   21   25    3    179.974
  18   21   25   28      0.026
  11   22   24   17    179.974
  11   22   24   35      0.026
  16   22   24   17      0.026
  16   22   24   35    179.974
  18   23   26   28      0.026
  18   23   26   37    179.974
  29   23   26   28    179.974
  29   23   26   37      0.026
  18   23   29   31      0.026
  18   23   29   40    179.974
  26   23   29   31    179.974
  26   23   29   40      0.026
   3   25   28   26    179.974
   3   25   28   39      0.026
  21   25   28   26      0.026
  21   25   28   39    179.974
  23   26   28   25      0.026
  23   26   28   39    179.974
  37   26   28   25    179.974
  37   26   28   39      0.026
  18   27   30   31      0.026
  18   27   30   41    179.974
  38   27   30   31    179.974
  38   27   30   41      0.026
  23   29   31   30      0.026
  23   29   31   42    179.974
  40   29   31   30    179.974
  40   29   31   42      0.026
  27   30   31   29      0.026
  27   30   31   42    179.974
  41   30   31   29    179.974
  41   30   31   42      0.026