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Olprinone
Olprinone ID: API-28678
CAS:106730-54-5
Supplier:APIchem

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SMILES:O=c1[nH]c(c(c2cn3c(ncc3)cc2)cc1C#N)C	ChemMol.com
FORMULA: C14H10N4O
MASS: 250.2554
EXACT MASS: 250.0854610
INTERATOMIC DISTANCES

              O   1      N   2      N   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    5.5678     0.0000 
   N   3    1.7321     4.0000     0.0000 
   N   4    6.9750     1.6117     5.5111     0.0000 
   N   5    2.6457     6.0828     3.6056     7.0544     0.0000 
   C   6    4.0000     1.7321     2.6457     2.9792     4.3589     0.0000 
   C   7    3.0000     2.6458     1.7320     3.9773     3.6055     1.0000 
   C   8    2.6458     3.0000     1.0000     4.5198     4.0000     1.7320 
   C   9    4.5826     1.0000     3.0000     2.5575     5.2915     1.0001 
   C  10    6.0000     1.0000     4.5826     0.9941     6.0828     2.0000 
   C  11    4.5826     2.0000     3.4641     2.6956     4.3589     1.0000 
   C  12    2.6458     3.4641     2.0000     4.5992     2.6458     1.7320 
   C  13    5.5678     1.7320     4.3589     1.8227     5.2915     1.7321 
   C  14    6.3721     0.9941     4.7249     1.6094     7.0544     2.6956 
   C  15    1.7320     4.3590     1.7321     5.5765     2.0000     2.6458 
   C  16    3.4641     2.6458     1.7320     4.2537     5.0000     2.0000 
   C  17    1.0000     4.5826     1.0001     5.9755     2.6457     3.0000 
   C  18    7.1756     1.6094     5.5847     0.9940     7.5920     3.3000 
   C  19    2.0000     5.1962     2.6458     6.2794     1.0000     3.4641 
   H  20    4.4187     1.4158     2.7431     3.0271     5.4429     1.4158 
   H  21    4.4187     2.6200     3.5191     3.2152     3.8787     1.4158 
   H  22    3.1408     3.5191     2.6200     4.4631     2.6009     1.8396 
   H  23    5.9770     2.2901     4.8708     1.9872     5.4429     2.2901 
   H  24    1.8397     4.3433     0.6200     5.9037     4.0601     3.1407 
   H  25    6.4308     1.4479     4.7339     2.2072     7.3347     3.0069 
   H  26    3.8121     2.0404     2.1114     3.6427     5.0383     1.4956 
   H  27    4.0131     2.6008     2.2901     4.2013     5.6200     2.3716 
   H  28    3.1995     3.2567     1.5200     4.8670     5.0383     2.5558 
   H  29    7.7597     2.2072     6.1454     1.4478     8.2120     3.9140 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.7321     2.0000     0.0000 
   C  10    3.0000     3.6056     1.7320     0.0000 
   C  11    1.7320     2.6457     1.7321     1.7321     0.0000 
   C  12    1.0000     1.7320     2.6458     3.6055     2.0000     0.0000 
   C  13    2.6458     3.4641     2.0000     1.0000     1.0001     3.0000 
   C  14    3.5497     3.7404     1.8227     1.6117     2.9792     4.4208 
   C  15    1.7321     2.0000     3.4642     4.5826     3.0000     1.0001 
   C  16    1.7320     1.0000     1.7321     3.4641     3.0000     2.6457 
   C  17    2.0000     1.7321     3.6056     5.0001     3.6056     1.7321 
   C  18    4.2473     4.5869     2.5961     1.6094     3.3000     5.0189 
   C  19    2.6458     3.0000     4.3590     5.2915     3.6055     1.7321 
   H  20    1.8397     1.7733     0.6200     2.2901     2.2901     2.8292 
   H  21    1.8397     2.8292     2.2901     2.2901     0.6200     1.7732 
   H  22    1.4158     2.2901     2.8292     3.4849     1.7732     0.6200 
   H  23    3.1408     4.0131     2.6200     1.4158     1.4158     3.3533 
   H  24    2.2901     1.4158     3.3533     5.0104     4.0130     2.6200 
   H  25    3.7576     3.7857     2.0432     2.2101     3.4394     4.6889 
   H  26    1.5200     1.1766     1.1121     2.8442     2.4825     2.5121 
   H  27    2.2901     1.6200     1.8397     3.5191     3.3533     3.2380 
   H  28    2.1114     1.1766     2.3521     4.0841     3.5505     2.9083 
   H  29    4.8521     5.1519     3.1773     2.2072     3.9140     5.6361 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.5575     0.0000 
   C  15    4.0001     5.2800     0.0000 
   C  16    3.6056     3.1698     3.0000     0.0000 
   C  17    4.5827     5.4101     1.0000     2.6458     0.0000 
   C  18    2.5961     0.9940     5.9447     4.1097     6.1919     0.0000 
   C  19    4.5826     6.1500     1.0000     4.0000     1.7320     6.7446 
   H  20    2.6200     1.9872     3.5192     1.2347     3.4850     2.8921 
   H  21    1.4158     3.5979     2.7431     3.3533     3.4849     3.8842 
   H  22    2.7431     4.5062     1.4158     3.1407     2.2901     4.9953 
   H  23    0.6200     3.0271     4.3434     4.2101     5.0105     2.8921 
   H  24    4.8708     4.9811     2.2901     1.8396     1.4158     5.8884 
   H  25    3.1226     0.6201     5.4832     3.0765     5.5025     1.4479 
   H  26    3.0148     2.6364     3.0634     0.6200     2.9083     3.5451 
   H  27    3.8242     2.9337     3.6201     0.6201     3.2380     3.9142 
   H  28    4.2047     3.7300     3.0634     0.6200     2.5121     4.6884 
   H  29    3.1773     1.4478     6.5567     4.6173     6.7816     0.6200 

              C  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   H  20    4.4727     0.0000 
   H  21    3.2070     2.8059     0.0000 
   H  22    1.8397     3.1269     1.3800     0.0000 
   H  23    4.8213     3.2400     1.6200     3.0000     0.0000 
   H  24    3.1408     3.0000     4.1077     3.2400     5.4053     0.0000 
   H  25    6.3978     2.0175     4.0585     4.8455     3.6199     4.9158 
   H  26    4.0478     0.6534     2.8995     2.9170     3.6260     2.3470 
   H  27    4.6201     1.2347     3.7759     3.7058     4.4422     2.2901 
   H  28    4.0477     1.8414     3.8536     3.4624     4.8031     1.4244 
   H  29    7.3630     3.4234     4.4924     5.6152     3.4234     6.4226 

              H  25      H  26      H  27      H  28      H  29
              -------------------------------------------------------
   H  25    0.0000 
   H  26    2.6234     0.0000 
   H  27    2.7298     0.8768     0.0000 
   H  28    3.5801     1.2399     0.8769     0.0000 
   H  29    1.7221     4.0758     4.3686     5.1764     0.0000 



ATOMIC CHARGES
   O   1   -0.2665017896
   N   2   -0.3060215008
   N   3   -0.3248876904
   N   4   -0.2361250278
   N   5   -0.1906952392
   C   6    0.0004294393
   C   7    0.0038691648
   C   8    0.0237802100
   C   9    0.0189322898
   C  10    0.1375194947
   C  11   -0.0491195329
   C  12   -0.0296727543
   C  13   -0.0182270684
   C  14    0.0292717975
   C  15    0.1164775605
   C  16   -0.0237752161
   C  17    0.2664088352
   C  18    0.0464037303
   C  19    0.1046074587
   H  20    0.0819287202
   H  21    0.0625204450
   H  22    0.0638648524
   H  23    0.0654259370
   H  24    0.1686279702
   H  25    0.0828529620
   H  26    0.0291994470
   H  27    0.0291994470
   H  28    0.0291994470
   H  29    0.0845066109


BOND ANGLES
   9    2   10  Car  Nar  Car    120.001
   9    2   14  Car  Nar  Car    132.149
  10    2   14  Car  Nar  Car    107.850
   8    3   17  Car  Nar  Car    120.001
   8    3   24  Car  Nar   HC    120.001
  17    3   24  Car  Nar   HC    119.998
  10    4   18  Car  Nar  Car    108.101
   7    6    9  Car  Car  Car    120.001
   7    6   11  Car  Car  Car    120.001
   9    6   11  Car  Car  Car    119.998
   6    7    8  Car  Car  Car    120.001
   6    7   12  Car  Car  Car    119.999
   8    7   12  Car  Car  Car    120.001
   3    8    7  Nar  Car  Car    120.001
   3    8   16  Nar  Car   C3    119.999
   7    8   16  Car  Car   C3    120.001
   2    9    6  Nar  Car  Car    120.001
   2    9   20  Nar  Car   HC    120.001
   6    9   20  Car  Car   HC    119.998
   2   10    4  Nar  Car  Nar    107.850
   2   10   13  Nar  Car  Car    120.001
   4   10   13  Nar  Car  Car    132.149
   6   11   13  Car  Car  Car    119.998
   6   11   21  Car  Car   HC    120.002
  13   11   21  Car  Car   HC    120.000
   7   12   15  Car  Car  Car    120.001
   7   12   22  Car  Car   HC    120.001
  15   12   22  Car  Car   HC    119.998
  10   13   11  Car  Car  Car    120.001
  10   13   23  Car  Car   HC    120.001
  11   13   23  Car  Car   HC    119.998
   2   14   18  Nar  Car  Car    108.101
   2   14   25  Nar  Car   HC    125.946
  18   14   25  Car  Car   HC    125.953
  12   15   17  Car  Car  Car    119.998
  12   15   19  Car  Car   C1    120.001
  17   15   19  Car  Car   C1    120.001
   8   16   26  Car   C3   HC     90.001
   8   16   27  Car   C3   HC    179.974
   8   16   28  Car   C3   HC     89.999
  26   16   27   HC   C3   HC     89.995
  26   16   28   HC   C3   HC    179.974
  27   16   28   HC   C3   HC     90.005
   1   17    3   O2  Car  Nar    120.001
   1   17   15   O2  Car  Car    120.001
   3   17   15  Nar  Car  Car    119.998
   4   18   14  Nar  Car  Car    108.098
   4   18   29  Nar  Car   HC    125.951
  14   18   29  Car  Car   HC    125.951
   5   19   15   N1   C1  Car    179.974


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