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2-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazino]benzoic acid
2-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazino]benzoic acid ID: AN-20660
CAS:1634-82-8
Supplier:AN PharmaTech Co Ltd

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SMILES:OC(=O)c1c(N/N=C\2/C=CC(=O)C=C2)cccc1	5357439
FORMULA: C13H10N2O3
MASS: 242.2301
EXACT MASS: 242.0691422
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7321     0.0000 
   O   3    6.9282     5.1961     0.0000 
   N   4    3.0000     1.7320     4.5826     0.0000 
   N   5    4.0000     2.6457     4.0000     1.0000     0.0000 
   C   6    2.6458     2.0000     5.5678     1.0000     1.7320     0.0000 
   C   7    1.7321     1.7320     6.2450     1.7320     2.6457     1.0000 
   C   8    3.4641     2.9999     6.0000     1.7320     2.0000     1.0000 
   C   9    2.0000     2.6457     7.2111     2.6457     3.4641     1.7320 
   C  10    3.6055     3.6055     7.0000     2.6457     3.0000     1.7320 
   C  11    3.0000     3.4641     7.5498     3.0000     3.6055     2.0000 
   C  12    4.5826     2.9999     3.0000     1.7320     1.0000     2.6457 
   C  13    5.5678     4.0000     2.6458     2.6458     1.7321     3.4641 
   C  14    4.3589     2.6457     2.6457     2.0000     1.7320     3.0000 
   C  15    1.0001     1.0000     6.0827     2.0000     2.9999     1.7320 
   C  16    6.2450     4.5826     1.7321     3.4641     2.6458     4.3589 
   C  17    5.1962     3.4641     1.7320     3.0000     2.6457     4.0000 
   C  18    6.0828     4.3589     1.0000     3.6055     3.0000     4.5826 
   H  19    4.0131     3.3533     5.7153     1.8397     1.7733     1.4158 
   H  20    1.7732     2.8292     7.6540     3.1408     4.0130     2.2901 
   H  21    2.7431     1.2347     4.4186     0.6200     1.4157     1.4158 
   H  22    4.2101     4.2100     7.3297     3.1408     3.3533     2.2901 
   H  23    3.3533     4.0130     8.1660     3.6200     4.2100     2.6200 
   H  24    5.8193     4.3433     3.1408     2.8292     1.8397     3.5192 
   H  25    3.7980     2.0699     3.1407     1.7732     1.8396     2.7431 
   H  26    6.8429     5.1927     1.8397     4.0130     3.1408     4.8708 
   H  27    5.2330     3.5191     1.8396     3.3533     3.1407     4.3433 
   H  28    0.6200     1.8397     6.9559     3.3533     4.3433     3.1408 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.0000     2.0000     0.0000 
   C  10    2.0000     1.0000     1.7320     0.0000 
   C  11    1.7320     1.7320     1.0000     1.0000     0.0000 
   C  12    3.4641     3.0000     4.3589     4.0000     4.5826     0.0000 
   C  13    4.3589     3.6056     5.1962     4.5826     5.2915     1.0001 
   C  14    3.6055     3.6055     4.5826     4.5826     5.0000     1.0000 
   C  15    1.0000     2.6457     1.7320     2.9999     2.6457     3.6055 
   C  16    5.1962     4.5826     6.0828     5.5678     6.2450     1.7321 
   C  17    4.5826     4.5826     5.5678     5.5678     6.0000     1.7320 
   C  18    5.2915     5.0000     6.2450     6.0000     6.5574     2.0000 
   H  19    2.2901     0.6201     2.6200     1.4158     2.2901     2.7431 
   H  20    1.4158     2.6200     0.6201     2.2901     1.4158     4.8708 
   H  21    1.8397     2.2900     2.8292     3.1407     3.3533     1.8396 
   H  22    2.6200     1.4158     2.2901     0.6201     1.4158     4.3433 
   H  23    2.2901     2.2901     1.4158     1.4158     0.6200     5.1927 
   H  24    4.4726     3.4849     5.2330     4.4187     5.2100     1.4158 
   H  25    3.2069     3.4849     4.2029     4.4186     4.7206     1.4157 
   H  26    5.7415     5.0104     6.6018     5.9770     6.7056     2.2901 
   H  27    4.8212     5.0104     5.8193     5.9770     6.3328     2.2900 
   H  28    2.2901     4.0130     2.6200     4.2100     3.6200     4.8212 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7321     0.0000 
   C  15    4.5826     3.4641     0.0000 
   C  16    1.0000     2.0000     5.2915     0.0000 
   C  17    2.0000     1.0000     4.3589     1.7321     0.0000 
   C  18    1.7321     1.7320     5.1961     1.0001     1.0000     0.0000 
   H  19    3.2069     3.4849     3.1408     4.2029     4.4187     4.7206 
   H  20    5.7415     5.0104     1.8397     6.6019     5.9770     6.7056 
   H  21    2.8292     1.7732     1.7732     3.5192     2.7431     3.4849 
   H  22    4.8212     5.0104     3.6200     5.8193     5.9770     6.3328 
   H  23    5.8809     5.6200     3.1407     6.8428     6.6200     7.1725 
   H  24    0.6200     2.2901     4.8212     1.4158     2.6200     2.2901 
   H  25    2.2901     0.6200     2.9435     2.6200     1.4158     2.2900 
   H  26    1.4158     2.6200     5.8808     0.6200     2.2901     1.4158 
   H  27    2.6200     1.4158     4.4726     2.2901     0.6200     1.4157 
   H  28    5.8193     4.4726     1.4158     6.4222     5.2330     6.1647 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    3.2401     0.0000 
   H  21    2.4522     3.2380     0.0000 
   H  22    1.6200     2.8060     3.6739     0.0000 
   H  23    2.8059     1.6200     3.9665     1.6200     0.0000 
   H  24    3.0074     5.8081     3.1269     4.5826     5.7745     0.0000 
   H  25    3.4724     4.5826     1.3800     4.9003     5.3371     2.8059 
   H  26    4.5826     7.1371     4.1077     6.1810     7.2920     1.6200 
   H  27    4.9003     6.1810     3.0000     6.4201     6.9508     3.2400 
   H  28    4.5380     2.3715     3.0000     4.8185     3.9665     6.1235 

              H  25      H  26      H  27      H  28
              --------------------------------------------
   H  25    0.0000 
   H  26    3.2400     0.0000 
   H  27    1.6200     2.8059     0.0000 
   H  28    3.8787     7.0323     5.1962     0.0000 



ATOMIC CHARGES
   O   1   -0.4770822498
   O   2   -0.2450626893
   O   3   -0.2879052830
   N   4   -0.2364449631
   N   5   -0.1826550807
   C   6    0.0622511511
   C   7    0.0812789811
   C   8   -0.0383451549
   C   9   -0.0459214783
   C  10   -0.0599214587
   C  11   -0.0608672594
   C  12    0.0820470063
   C  13   -0.0311858638
   C  14   -0.0311858638
   C  15    0.3386540395
   C  16   -0.0128937331
   C  17   -0.0128937331
   C  18    0.1791097139
   H  19    0.0636706464
   H  20    0.0626235788
   H  21    0.1743953655
   H  22    0.0618162982
   H  23    0.0617799933
   H  24    0.0640348612
   H  25    0.0640348612
   H  26    0.0656297028
   H  27    0.0656297028
   H  28    0.2954089089


BOND ANGLES
  15    1   28   C2   O3   HO    120.000
   5    4    6   N2  Npl  Car    120.001
   5    4   21   N2  Npl   HC    119.998
   6    4   21  Car  Npl   HC    120.002
   4    5   12  Npl   N2   C2    120.001
   4    6    7  Npl  Car  Car    120.001
   4    6    8  Npl  Car  Car    120.001
   7    6    8  Car  Car  Car    119.999
   6    7    9  Car  Car  Car    120.001
   6    7   15  Car  Car   C2    119.999
   9    7   15  Car  Car   C2    120.001
   6    8   10  Car  Car  Car    120.001
   6    8   19  Car  Car   HC    120.002
  10    8   19  Car  Car   HC    119.997
   7    9   11  Car  Car  Car    120.001
   7    9   20  Car  Car   HC    119.997
  11    9   20  Car  Car   HC    120.002
   8   10   11  Car  Car  Car    120.001
   8   10   22  Car  Car   HC    119.997
  11   10   22  Car  Car   HC    120.002
   9   11   10  Car  Car  Car    119.999
   9   11   23  Car  Car   HC    120.001
  10   11   23  Car  Car   HC    120.001
   5   12   13   N2   C2   C2    119.998
   5   12   14   N2   C2   C2    120.001
  13   12   14   C2   C2   C2    120.001
  12   13   16   C2   C2   C2    119.998
  12   13   24   C2   C2   HC    120.000
  16   13   24   C2   C2   HC    120.002
  12   14   17   C2   C2   C2    120.001
  12   14   25   C2   C2   HC    119.998
  17   14   25   C2   C2   HC    120.002
   1   15    2   O3   C2   O2    119.998
   1   15    7   O3   C2  Car    120.001
   2   15    7   O2   C2  Car    120.001
  13   16   18   C2   C2   C2    119.998
  13   16   26   C2   C2   HC    120.002
  18   16   26   C2   C2   HC    120.000
  14   17   18   C2   C2   C2    120.001
  14   17   27   C2   C2   HC    120.002
  18   17   27   C2   C2   HC    119.998
   3   18   16   O2   C2   C2    119.998
   3   18   17   O2   C2   C2    120.001
  16   18   17   C2   C2   C2    120.001


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