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Levosimendan
Levosimendan ID: API-26468
CAS:141505-33-1
Supplier:APIchem

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SMILES:O=C1NN=C([C@@H](C1)C)c1ccc(NN=C(C#N)C#N)cc1	ChemMol.com
FORMULA: C14H12N6O
MASS: 280.2847
EXACT MASS: 280.1072590
INTERATOMIC DISTANCES

              O   1      N   2      N   3      N   4      N   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    2.6458     0.0000 
   N   3    1.7321     1.0000     0.0000 
   N   4    7.0000     4.5826     5.5677     0.0000 
   N   5    7.5498     5.0000     6.0000     1.0000     0.0000 
   N   6    9.5395     7.2111     8.1854     2.6458     2.6458     0.0000 
   N   7    9.8489     7.2111     8.1853     3.6055     2.6458     3.4641 
   C   8    2.6458     1.7320     2.0000     4.5826     5.2915     7.0000 
   C   9    1.7320     2.0000     1.7321     5.5678     6.2450     8.0001 
   C  10    3.0000     1.0000     1.7320     4.0000     4.5826     6.5575 
   C  11    3.4641     2.6457     3.0000     4.3589     5.1961     6.5575 
   C  12    4.0000     1.7320     2.6457     3.0000     3.6055     5.5678 
   C  13    1.0000     1.7321     1.0001     6.0000     6.5575     8.5441 
   C  14    4.5826     2.0000     2.9999     2.6458     3.0000     5.2916 
   C  15    4.5826     2.6457     3.4641     2.6458     3.4641     5.0001 
   C  16    5.5678     3.0000     4.0000     1.7320     2.0000     4.3589 
   C  17    5.5677     3.4641     4.3589     1.7321     2.6458     4.0001 
   C  18    6.0000     3.6056     4.5826     1.0000     1.7320     3.6056 
   C  19    8.5441     6.0000     7.0000     1.7321     1.0001     2.0000 
   C  20    9.1652     6.5575     7.5498     2.6458     1.7321     2.6457 
   C  21    9.0001     6.5575     7.5499     2.0000     1.7321     1.0000 
   H  22    3.2380     1.8397     2.3716     3.9755     4.7100     6.3801 
   H  23    1.4155     2.5068     2.0295     6.1774     6.8636     8.5853 
   H  24    2.1829     2.5068     2.3451     5.5909     6.3409     7.9160 
   H  25    3.1995     2.9083     3.0634     4.9753     5.8161     7.1345 
   H  26    4.0131     3.2380     3.6200     4.3318     5.2330     6.3470 
   H  27    3.8121     2.5121     3.0634     3.7436     4.5761     5.9890 
   H  28    1.8397     1.4158     0.6200     5.9770     6.3328     8.6142 
   H  29    4.4186     1.7732     2.7430     3.1408     3.3533     5.7745 
   H  30    4.4187     2.8292     3.5191     3.1408     4.0130     5.3371 
   H  31    5.9770     3.3533     4.3433     1.8397     1.7732     4.3318 
   H  32    5.9770     4.0130     4.8707     1.8397     2.8292     3.7290 
   H  33    7.3297     5.0104     5.9770     0.6200     1.4158     2.2146 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    7.8102     0.0000 
   C   9    8.7178     1.0001     0.0000 
   C  10    7.0000     1.0000     1.7321     0.0000 
   C  11    7.8102     1.0000     1.7321     1.7320     0.0000 
   C  12    6.0828     1.7320     2.6458     1.0000     2.0000     0.0000 
   C  13    8.8882     1.7321     1.0000     2.0000     2.6458     3.0000 
   C  14    5.2915     2.6457     3.4641     1.7320     2.9999     1.0000 
   C  15    6.0828     2.0000     3.0000     1.7320     1.7320     1.0000 
   C  16    4.3589     3.4641     4.3590     2.6458     3.6055     1.7321 
   C  17    5.2915     2.9999     4.0000     2.6457     2.6457     1.7320 
   C  18    4.3589     3.6055     4.5826     3.0000     3.4641     2.0000 
   C  19    2.0000     6.2450     7.2112     5.5678     6.0828     4.5826 
   C  20    1.0000     7.0000     7.9373     6.2450     6.9282     5.2915 
   C  21    2.6457     6.5575     7.5499     6.0000     6.2450     5.0001 
   H  22    7.2598     0.6200     1.6200     0.8743     0.8743     1.2347 
   H  23    9.3367     1.5968     0.6199     2.3451     2.1829     3.2656 
   H  24    8.8821     1.0813     0.6200     2.0295     1.4156     2.8113 
   H  25    8.4290     1.1766     1.5201     2.1114     0.6200     2.5558 
   H  26    7.8743     1.6200     2.2901     2.2901     0.6200     2.3715 
   H  27    7.1916     1.1766     2.1115     1.5200     0.6200     1.4955 
   H  28    8.3955     2.6200     2.2901     2.2901     3.6200     3.1407 
   H  29    5.4429     2.8291     3.5191     1.8396     3.3532     1.4158 
   H  30    6.6486     1.7732     2.7431     1.8397     1.2347     1.4158 
   H  31    3.8787     4.0130     4.8708     3.1408     4.2100     2.2901 
   H  32    5.4429     3.3532     4.3433     3.1407     2.8291     2.2901 
   H  33    3.8242     4.8212     5.8194     4.3433     4.4726     3.3533 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.6055     0.0000 
   C  15    3.6056     1.7320     0.0000 
   C  16    4.5826     1.0001     2.0000     0.0000 
   C  17    4.5826     2.0000     1.0000     1.7321     0.0000 
   C  18    5.0001     1.7321     1.7321     1.0000     1.0001     0.0000 
   C  19    7.5499     4.0001     4.3590     3.0000     3.4642     2.6458 
   C  20    8.1854     4.5826     5.1962     3.6055     4.3590     3.4641 
   C  21    8.0001     4.5827     4.5826     3.6056     3.6056     3.0000 
   H  22    2.2901     2.2146     1.3800     2.9436     2.3800     3.0074 
   H  23    1.0812     4.0760     3.5888     4.9779     4.5875     5.1957 
   H  24    1.5967     3.7220     2.9561     4.5430     3.9399     4.6339 
   H  25    2.5121     3.5504     2.3520     4.2047     3.2566     4.0841 
   H  26    3.2380     3.3532     1.8396     3.8242     2.6008     3.5191 
   H  27    2.9083     2.4824     1.1120     3.0148     2.0402     2.8441 
   H  28    1.4158     3.3532     4.0130     4.3433     4.8707     5.0104 
   H  29    3.4849     0.6200     2.2901     1.4158     2.6200     2.2901 
   H  30    3.4849     2.2900     0.6200     2.6200     1.4157     2.2901 
   H  31    5.0105     1.4158     2.6200     0.6200     2.2901     1.4158 
   H  32    5.0104     2.6200     1.4158     2.2901     0.6200     1.4158 
   H  33    6.3328     3.1408     2.8292     2.2901     1.8397     1.4158 

              C  19      C  20      C  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0000     0.0000 
   C  21    1.0000     1.7320     0.0000 
   H  22    5.6520     6.4284     5.9435     0.0000 
   H  23    7.8279     8.5572     8.1542     2.2128     0.0000 
   H  24    7.2796     8.0587     7.5384     1.6309     0.7971     0.0000 
   H  25    6.7009     7.5482     6.8485     1.3470     1.8217     1.0254 
   H  26    6.0634     6.9559     6.1257     1.4158     2.6726     1.8777 
   H  27    5.4651     6.3082     5.6451     0.6950     2.6421     1.9301 
   H  28    7.3297     7.8169     7.9350     2.9788     2.4959     2.9097 
   H  29    4.3434     4.8213     5.0105     2.5086     4.1067     3.8678 
   H  30    4.8708     5.7415     5.0105     1.1972     3.2887     2.5834 
   H  31    2.7431     3.2070     3.4849     3.5191     5.4857     5.0943 
   H  32    3.5192     4.4727     3.4850     2.7430     4.9033     4.2029 
   H  33    1.8397     2.8292     1.7733     4.2029     6.4155     5.7792 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    1.2400     0.8768     0.0000 
   H  28    3.6727     4.2400     3.6727     0.0000 
   H  29    3.8536     3.7759     2.8995     2.9999     0.0000 
   H  30    1.8414     1.2347     0.6533     4.1077     2.8059     0.0000 
   H  31    4.8031     4.4422     3.6259     4.6200     1.6200     3.2400 
   H  32    3.4073     2.6457     2.2731     5.4053     3.2400     1.6199 
   H  33    5.0752     4.3589     3.8755     6.4201     3.6739     3.2380 

              H  31      H  32      H  33
              ---------------------------------
   H  31    0.0000 
   H  32    2.8059     0.0000 
   H  33    2.4522     1.7321     0.0000 



ATOMIC CHARGES
   O   1   -0.2740632379
   N   2   -0.1839904159
   N   3   -0.2067067645
   N   4   -0.2359395128
   N   5   -0.1602896469
   N   6   -0.1884844420
   N   7   -0.1884844420
   C   8    0.0088773863
   C   9    0.0336336397
   C  10    0.0696777482
   C  11   -0.0564544561
   C  12   -0.0018676450
   C  13    0.2328131786
   C  14   -0.0510272231
   C  15   -0.0510272231
   C  16   -0.0385353511
   C  17   -0.0385353511
   C  18    0.0483793917
   C  19    0.2335806627
   C  20    0.1320170392
   C  21    0.1320170392
   H  22    0.0366462365
   H  23    0.0365154134
   H  24    0.0365154134
   H  25    0.0236124214
   H  26    0.0236124214
   H  27    0.0236124214
   H  28    0.1772301596
   H  29    0.0624574847
   H  30    0.0624574847
   H  31    0.0636678452
   H  32    0.0636678452
   H  33    0.1744144792


BOND ANGLES
   3    2   10  Nam   N2   C2    120.001
   2    3   13   N2  Nam   C2    120.001
   2    3   28   N2  Nam   HC    120.001
  13    3   28   C2  Nam   HC    119.998
   5    4   18   N2  Npl  Car    119.999
   5    4   33   N2  Npl   HC    120.001
  18    4   33  Car  Npl   HC    120.001
   4    5   19  Npl   N2   C2    120.001
   9    8   10   C3   C3   C2    120.001
   9    8   11   C3   C3   C3    119.998
   9    8   22   C3   C3   HC    179.974
  10    8   11   C2   C3   C3    120.001
  10    8   22   C2   C3   HC     60.002
  11    8   22   C3   C3   HC     59.998
   8    9   13   C3   C3   C2    119.998
   8    9   23   C3   C3   HC    160.007
   8    9   24   C3   C3   HC     79.998
  13    9   23   C2   C3   HC     79.995
  13    9   24   C2   C3   HC    160.004
  23    9   24   HC   C3   HC     80.009
   2   10    8   N2   C2   C3    120.001
   2   10   12   N2   C2  Car    120.001
   8   10   12   C3   C2  Car    119.999
   8   11   25   C3   C3   HC     90.000
   8   11   26   C3   C3   HC    179.974
   8   11   27   C3   C3   HC     90.000
  25   11   26   HC   C3   HC     90.000
  25   11   27   HC   C3   HC    179.974
  26   11   27   HC   C3   HC     90.000
  10   12   14   C2  Car  Car    119.999
  10   12   15   C2  Car  Car    120.001
  14   12   15  Car  Car  Car    120.001
   1   13    3   O2   C2  Nam    120.001
   1   13    9   O2   C2   C3    120.001
   3   13    9  Nam   C2   C3    119.998
  12   14   16  Car  Car  Car    120.001
  12   14   29  Car  Car   HC    120.001
  16   14   29  Car  Car   HC    119.998
  12   15   17  Car  Car  Car    120.001
  12   15   30  Car  Car   HC    120.002
  17   15   30  Car  Car   HC    119.998
  14   16   18  Car  Car  Car    119.998
  14   16   31  Car  Car   HC    120.000
  18   16   31  Car  Car   HC    120.002
  15   17   18  Car  Car  Car    120.001
  15   17   32  Car  Car   HC    120.001
  18   17   32  Car  Car   HC    119.998
   4   18   16  Npl  Car  Car    120.001
   4   18   17  Npl  Car  Car    120.001
  16   18   17  Car  Car  Car    119.998
   5   19   20   N2   C2   C1    120.001
   5   19   21   N2   C2   C1    119.998
  20   19   21   C1   C2   C1    120.001
   7   20   19   N1   C1   C2    179.974
   6   21   19   N1   C1   C2    179.974


TORSION ANGLES
  10    2    3   13      0.026
  10    2    3   28    179.974
   3    2   10    8      0.026
   3    2   10   12    179.974
   2    3   13    1    179.974
   2    3   13    9      0.026
  28    3   13    1      0.026
  28    3   13    9    179.974
  18    4    5   19    179.974
  33    4    5   19      0.026
   5    4   18   16      0.026
   5    4   18   17    179.974
  33    4   18   16    179.974
  33    4   18   17      0.026
   4    5   19   20    179.974
   4    5   19   21      0.026
  10    8    9   13      0.026
  10    8    9   23    179.974
  10    8    9   24    179.974
  11    8    9   13    179.974
  11    8    9   23      0.026
  11    8    9   24      0.026
  22    8    9   13    179.974
  22    8    9   23      0.026
  22    8    9   24      0.026
   9    8   10    2      0.026
   9    8   10   12    179.974
  11    8   10    2    179.974
  11    8   10   12      0.026
  22    8   10    2    179.974
  22    8   10   12      0.026
   9    8   11   25      0.026
   9    8   11   26    180.000
   9    8   11   27    179.974
  10    8   11   25    179.974
  10    8   11   26    180.000
  10    8   11   27      0.026
  22    8   11   25    179.974
  22    8   11   26    180.000
  22    8   11   27      0.026
   8    9   13    1    179.974
   8    9   13    3      0.026
  23    9   13    1      0.026
  23    9   13    3    179.974
  24    9   13    1      0.026
  24    9   13    3    179.974
   2   10   12   14      0.026
   2   10   12   15    179.974
   8   10   12   14    179.974
   8   10   12   15      0.026
  10   12   14   16    179.974
  10   12   14   29      0.026
  15   12   14   16      0.026
  15   12   14   29    179.974
  10   12   15   17    179.974
  10   12   15   30      0.026
  14   12   15   17      0.026
  14   12   15   30    179.974
  12   14   16   18      0.026
  12   14   16   31    179.974
  29   14   16   18    179.974
  29   14   16   31      0.026
  12   15   17   18      0.026
  12   15   17   32    179.974
  30   15   17   18    179.974
  30   15   17   32      0.026
  14   16   18    4    179.974
  14   16   18   17      0.026
  31   16   18    4      0.026
  31   16   18   17    179.974
  15   17   18    4    179.974
  15   17   18   16      0.026
  32   17   18    4      0.026
  32   17   18   16    179.974
   5   19   20    7    180.000
  21   19   20    7    180.000
   5   19   21    6    180.000
  20   19   21    6    180.000


CHIRAL ATOMS
  20   19   21    6    180.000