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Imazapic-ammonium
Imazapic-ammonium ID: API-28746
CAS:104098-49-9
Supplier:APIchem

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SMILES:O=C1NC(=NC1(C(C)C)C)c1nc(ccc1C(=O)O)C.N	ChemMol.com
FORMULA: C14H20N4O3
MASS: 292.3336
EXACT MASS: 292.1535405
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      N   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    5.3284     0.0000 
   O   3    3.6694     1.7320     0.0000 
   N   4    2.5876     2.7495     1.0944     0.0000 
   N   5    1.7820     3.9959     2.6082     1.6180     0.0000 
   N   6    3.8543     3.4641     3.0000     2.6767     2.0886     0.0000 
   N   7    7.1134     3.4807     3.9421     4.8842     6.4969     6.7388 
   C   8    1.7821     3.6927     1.9713     0.9999     1.6180     3.3317 
   C   9    1.5992     4.5513     2.8220     1.9753     2.3494     4.2636 
   C  10    1.0001     4.3396     2.7111     1.6180     0.9999     3.0608 
   C  11    2.5877     3.5389     1.8691     1.4143     2.5876     4.0715 
   C  12    2.5492     4.7031     3.0608     2.5135     3.2769     5.0579 
   C  13    0.9992     5.4209     3.6927     2.7181     2.4907     4.5663 
   C  14    2.5877     3.0000     1.7321     1.0000     1.0000     1.7320 
   C  15    3.5202     2.6458     2.0000     1.7820     1.7820     1.0000 
   C  16    4.3155     1.7321     1.7321     2.0886     2.6767     1.7320 
   C  17    5.2268     2.0000     2.6458     3.0883     3.5129     2.0000 
   C  18    4.8530     3.6055     3.6056     3.5129     3.0883     1.0000 
   C  19    5.4574     3.0000     3.4641     3.6779     3.6779     1.7320 
   C  20    4.3772     1.0000     1.0000     1.8366     2.9964     2.6458 
   C  21    5.3866     4.5826     4.5826     4.3965     3.7046     1.7320 
   H  22    1.7829     5.1094     3.3906     2.5895     2.8851     4.8549 
   H  23    2.3490     4.1588     2.4829     1.9038     2.7749     4.4746 
   H  24    3.1437     3.5830     2.0626     1.9037     3.1981     4.5800 
   H  25    2.9399     2.9190     1.2614     1.0698     2.5417     3.7284 
   H  26    2.4705     5.3049     3.6392     2.9982     3.5223     5.4275 
   H  27    3.1538     4.8984     3.3532     2.9698     3.8702     5.5837 
   H  28    2.7681     4.1068     2.5025     2.1013     3.1367     4.7410 
   H  29    0.4397     5.1706     3.4725     2.4226     1.9187     4.0064 
   H  30    1.0178     5.9806     4.2612     3.2486     2.7626     4.8489 
   H  31    1.6039     5.7278     3.9980     3.1107     3.0814     5.1400 
   H  32    1.9763     4.4238     3.1558     2.2160     0.6200     1.9696 
   H  33    5.7278     1.7732     2.8292     3.4493     4.0544     2.6200 
   H  34    6.0662     3.3533     4.0131     4.2849     4.2849     2.2901 
   H  35    5.8943     4.5067     4.7390     4.6894     4.1700     2.1114 
   H  36    5.7799     5.1928     5.1928     4.9666     4.1623     2.2901 
   H  37    4.9047     4.7390     4.5067     4.1757     3.2906     1.5200 
   H  38    5.5090     0.6200     1.8396     2.9276     4.3262     4.0130 
   H  39    6.5079     3.1954     3.4316     4.3284     5.9458     6.3077 
   H  40    7.5413     4.1003     4.4987     5.4018     7.0194     7.3368 
   H  41    7.3302     3.2365     3.9699     4.9804     6.5695     6.6160 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    5.3597     0.0000 
   C   9    5.7042     1.0000     0.0000 
   C  10    6.3301     1.0000     1.4142     0.0000 
   C  11    4.5560     1.0001     1.1756     1.9754     0.0000 
   C  12    5.1948     1.7320     1.0000     2.3942     1.1939     0.0000 
   C  13    6.7009     1.7320     1.0000     1.5060     2.1726     1.7320 
   C  14    5.6736     1.6180     2.5876     1.6180     2.3496     3.3317 
   C  15    5.7840     2.5876     3.5739     2.5876     3.1963     4.2636 
   C  16    5.0758     3.0608     4.0553     3.3317     3.3986     4.5663 
   C  17    5.4799     4.0553     5.0521     4.2636     4.3871     5.5613 
   C  18    7.0482     4.2636     5.2207     4.0553     4.9268     5.9716 
   C  19    6.4797     4.5663     5.5613     4.5663     5.0604     6.1914 
   C  20    4.0995     2.8220     3.7472     3.3805     2.8617     4.0554 
   C  21    8.0395     5.0579     5.9716     4.7030     5.7995     6.7871 
   H  22    5.9921     1.6200     0.6200     1.9038     1.6196     0.8743 
   H  23    4.9781     1.1766     0.7662     1.9757     0.6200     0.6107 
   H  24    4.1014     1.6200     1.6196     2.5895     0.6199     1.2058 
   H  25    4.1835     1.1766     1.7163     2.1610     0.6200     1.8020 
   H  26    5.7586     2.1115     1.1766     2.5633     1.7725     0.6201 
   H  27    4.9545     2.2901     1.6200     3.0084     1.5675     0.6201 
   H  28    4.6454     1.5200     1.1766     2.3796     0.6916     0.6200 
   H  29    6.7756     1.5200     1.1766     0.9790     2.2254     2.1114 
   H  30    7.3192     2.2900     1.6199     1.8543     2.7918     2.2900 
   H  31    6.6831     2.1115     1.1766     2.0848     2.2928     1.5200 
   H  32    7.0756     2.2160     2.8628     1.4537     3.1982     3.8245 
   H  33    5.1851     4.4416     5.4245     4.7469     4.6581     5.8489 
   H  34    6.8012     5.1830     6.1791     5.1830     5.6572     6.7975 
   H  35    7.9870     5.4274     6.3725     5.1588     6.1033     7.1423 
   H  36    8.6552     5.5837     6.4712     5.1614     6.3595     7.3158 
   H  37    8.1391     4.7410     5.6108     4.2887     5.5486     6.4719 
   H  38    2.8612     3.7934     4.5659     4.5453     3.4734     4.5839 
   H  39    0.6201     4.7628     5.0868     5.7406     3.9427     4.5765 
   H  40    0.6200     5.8131     6.0815     6.7978     4.9609     5.4948 
   H  41    0.6200     5.5546     5.9921     6.4960     4.8237     5.5654 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.0608     0.0000 
   C  15    4.0553     1.0000     0.0000 
   C  16    4.7030     1.7320     1.0000     0.0000 
   C  17    5.6742     2.6457     1.7320     1.0000     0.0000 
   C  18    5.5613     2.6457     1.7320     2.0000     1.7320     0.0000 
   C  19    6.0499     3.0000     2.0000     1.7320     1.0000     1.0000 
   C  20    4.5513     2.0000     1.7321     1.0001     1.7321     3.0000 
   C  21    6.1914     3.4641     2.6457     2.9999     2.6457     1.0000 
   H  22    0.8743     3.1981     4.1887     4.6732     5.6706     5.8213 
   H  23    1.7332     2.7437     3.6610     3.9571     4.9532     5.3756 
   H  24    2.6060     2.8851     3.6609     3.7292     4.6889     5.3903 
   H  25    2.6843     2.0692     2.7925     2.8655     3.8376     4.5186 
   H  26    1.5200     3.7285     4.6961     5.0794     6.0788     6.3726 
   H  27    2.2901     3.8517     4.7469     4.9585     5.9400     6.4712 
   H  28    2.1114     3.0114     3.8823     4.0831     5.0671     5.6108 
   H  29    0.6200     2.5916     3.5666     4.2887     5.2342     5.0055 
   H  30    0.6200     3.4684     4.4415     5.1614     6.1104     5.8489 
   H  31    0.6201     3.5762     4.5761     5.1589     6.1454     6.1296 
   H  32    2.8372     1.4537     1.9763     2.9537     3.6765     2.9448 
   H  33    6.1105     3.1408     2.2901     1.4158     0.6201     2.2901 
   H  34    6.6689     3.6200     2.6200     2.2901     1.4158     1.4158 
   H  35    6.6600     3.8121     2.9083     3.0633     2.5120     1.1766 
   H  36    6.6279     4.0130     3.2380     3.6200     3.2380     1.6200 
   H  37    5.7515     3.1995     2.5121     3.0633     2.9082     1.1766 
   H  38    5.4900     3.3533     3.1408     2.2901     2.6200     4.2100 
   H  39    6.0827     5.1541     5.3339     4.6903     5.1851     6.6838 
   H  40    7.0688     6.2247     6.3744     5.6852     6.0998     7.6626 
   H  41    6.9921     5.6929     5.6951     4.9116     5.2105     6.8408 

              C  19      C  20      C  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.6458     0.0000 
   C  21    1.7320     4.0000     0.0000 
   H  22    6.1791     4.3375     6.5508     0.0000 
   H  23    5.5815     3.4698     6.2061     1.0474     0.0000 
   H  24    5.4369     3.0550     6.2951     1.9044     0.8768     0.0000 
   H  25    4.5641     2.2600     5.4333     2.2177     1.2400     0.8767 
   H  26    6.6601     4.6255     7.1424     0.6950     1.1563     1.8249 
   H  27    6.6279     4.3522     7.3158     1.4158     1.1156     1.3166 
   H  28    5.7515     3.5023     6.4719     1.3470     0.4214     0.5890 
   H  29    5.5433     4.2500     5.6023     1.3470     1.9366     2.7558 
   H  30    6.4127     5.0848     6.4027     1.4157     2.3466     3.2217 
   H  31    6.5760     4.9128     6.7860     0.6950     1.7396     2.5994 
   H  32    3.6729     3.4280     3.4125     3.3522     3.3516     3.8118 
   H  33    1.4158     1.8397     3.1408     6.0367     5.2495     4.8911 
   H  34    0.6200     3.1408     1.8396     6.7972     6.1871     6.0161 
   H  35    1.5200     4.0477     0.6200     6.9661     6.5486     6.5639 
   H  36    2.2901     4.6201     0.6201     7.0365     6.7442     6.8695 
   H  37    2.1114     4.0478     0.6200     6.1699     5.9090     6.0779 
   H  38    3.6200     1.4157     5.1927     5.0848     4.0837     3.4098 
   H  39    6.1824     3.6962     7.6817     5.3721     4.3587     3.4819 
   H  40    7.0996     4.7036     8.6551     6.3220     5.3362     4.4635 
   H  41    6.2037     3.9731     7.8188     6.3279     5.2937     4.4237 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    2.3907     0.0000 
   H  27    2.1067     0.8769     0.0000 
   H  28    1.2441     1.2400     0.8768     0.0000 
   H  29    2.6312     2.0379     2.7145     2.3520     0.0000 
   H  30    3.2940     1.9720     2.8059     2.7144     0.8768     0.0000 
   H  31    2.8735     1.1120     1.9721     2.0379     1.2400     0.8768 
   H  32    3.1612     4.0169     4.4293     3.7266     2.2263     2.9939 
   H  33    4.0753     6.3952     6.1791     5.3189     5.7043     6.5763 
   H  34    5.1474     7.2729     7.2240     6.3472     6.1591     7.0270 
   H  35    5.6908     7.5320     7.6465     6.7871     6.0847     6.9052 
   H  36    6.0141     7.6466     7.8578     7.0243     6.0263     6.7975 
   H  37    5.2369     6.7872     7.0243     6.2028     5.1495     5.9225 
   H  38    2.8672     5.1995     4.7030     3.9697     5.3060     6.0750 
   H  39    3.5862     5.1433     4.3463     4.0254     6.1650     6.7008 
   H  40    4.6384     6.0305     5.1947     4.9786     7.1862     7.6826 
   H  41    4.3911     6.1494     5.3777     4.9902     7.0165     7.6121 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    3.4515     0.0000 
   H  33    6.5504     4.2578     0.0000 
   H  34    7.1960     4.2528     1.6200     0.0000 
   H  35    7.2427     3.9332     2.9170     1.4244     0.0000 
   H  36    7.2327     3.8070     3.7059     2.2901     0.8769     0.0000 
   H  37    6.3571     2.9308     3.4624     2.3470     1.2399     0.8768 
   H  38    5.7354     4.8032     2.3715     3.9665     5.1258     5.8050 
   H  39    6.0631     6.5339     4.9507     6.5479     7.6703     8.3008 
   H  40    7.0046     7.6077     5.8033     7.4201     8.6064     9.2714 
   H  41    7.0226     7.1257     4.8601     6.4797     7.7218     8.4278 

              H  37      H  38      H  39      H  40      H  41
              -------------------------------------------------------
   H  37    0.0000 
   H  38    5.3312     0.0000 
   H  39    7.7430     2.5819     0.0000 
   H  40    8.7477     3.4807     1.0739     0.0000 
   H  41    7.9631     2.6326     1.0739     1.0739     0.0000 



ATOMIC CHARGES
   O   1   -0.2423556591
   O   2   -0.4770750592
   O   3   -0.2450511137
   N   4   -0.0622738941
   N   5   -0.1652872518
   N   6   -0.2436691977
   N   7   -0.3436872067
   C   8    0.2488760803
   C   9    0.0117882299
   C  10    0.3535253033
   C  11   -0.0057585549
   C  12   -0.0578525098
   C  13   -0.0578525098
   C  14    0.3401907629
   C  15    0.1682955781
   C  16    0.0920663409
   C  17   -0.0437519917
   C  18    0.0392381345
   C  19   -0.0398390080
   C  20    0.3391414530
   C  21   -0.0223337729
   H  22    0.0346232678
   H  23    0.0280425935
   H  24    0.0280425935
   H  25    0.0280425935
   H  26    0.0233903438
   H  27    0.0233903438
   H  28    0.0233903438
   H  29    0.0233903438
   H  30    0.0233903438
   H  31    0.0233903438
   H  32    0.3014865854
   H  33    0.0626882233
   H  34    0.0635548772
   H  35    0.0292489453
   H  36    0.0292489453
   H  37    0.0292489453
   H  38    0.2954090068
   H  39    0.1145624022
   H  40    0.1145624022
   H  41    0.1145624022


BOND ANGLES
  20    2   38   C2   O3   HO    119.998
   8    4   14   C3   N2   C2    108.001
  10    5   14   C2  Nam   C2    108.001
  10    5   32   C2  Nam   HC    126.000
  14    5   32   C2  Nam   HC    125.999
  15    6   18  Car  Nar  Car    120.001
  39    7   40   HC   N3   HC    120.001
  39    7   41   HC   N3   HC    119.997
  40    7   41   HC   N3   HC    120.002
   4    8    9   N2   C3   C3    162.000
   4    8   10   N2   C3   C2    108.000
   4    8   11   N2   C3   C3     90.004
   9    8   10   C3   C3   C2     90.000
   9    8   11   C3   C3   C3     71.996
  10    8   11   C2   C3   C3    161.996
   8    9   12   C3   C3   C3    120.001
   8    9   13   C3   C3   C3    120.001
   8    9   22   C3   C3   HC    179.974
  12    9   13   C3   C3   C3    119.999
  12    9   22   C3   C3   HC     59.999
  13    9   22   C3   C3   HC     59.999
   1   10    5   O2   C2  Nam    126.002
   1   10    8   O2   C2   C3    125.998
   5   10    8  Nam   C2   C3    108.000
   8   11   23   C3   C3   HC     90.001
   8   11   24   C3   C3   HC    179.974
   8   11   25   C3   C3   HC     89.996
  23   11   24   HC   C3   HC     90.009
  23   11   25   HC   C3   HC    179.974
  24   11   25   HC   C3   HC     89.994
   9   12   26   C3   C3   HC     90.004
   9   12   27   C3   C3   HC    179.974
   9   12   28   C3   C3   HC     90.001
  26   12   27   HC   C3   HC     90.000
  26   12   28   HC   C3   HC    179.974
  27   12   28   HC   C3   HC     89.995
   9   13   29   C3   C3   HC     90.001
   9   13   30   C3   C3   HC    179.974
   9   13   31   C3   C3   HC     90.004
  29   13   30   HC   C3   HC     90.000
  29   13   31   HC   C3   HC    179.974
  30   13   31   HC   C3   HC     89.995
   4   14    5   N2   C2  Nam    107.997
   4   14   15   N2   C2  Car    126.001
   5   14   15  Nam   C2  Car    126.001
   6   15   14  Nar  Car   C2    120.001
   6   15   16  Nar  Car  Car    119.999
  14   15   16   C2  Car  Car    120.001
  15   16   17  Car  Car  Car    120.001
  15   16   20  Car  Car   C2    120.001
  17   16   20  Car  Car   C2    119.998
  16   17   19  Car  Car  Car    120.001
  16   17   33  Car  Car   HC    119.997
  19   17   33  Car  Car   HC    120.002
   6   18   19  Nar  Car  Car    120.001
   6   18   21  Nar  Car   C3    120.001
  19   18   21  Car  Car   C3    119.999
  17   19   18  Car  Car  Car    119.999
  17   19   34  Car  Car   HC    120.001
  18   19   34  Car  Car   HC    120.001
   2   20    3   O3   C2   O2    120.001
   2   20   16   O3   C2  Car    120.001
   3   20   16   O2   C2  Car    119.998
  18   21   35  Car   C3   HC     89.999
  18   21   36  Car   C3   HC    179.974
  18   21   37  Car   C3   HC     90.001
  35   21   36   HC   C3   HC     90.005
  35   21   37   HC   C3   HC    179.974
  36   21   37   HC   C3   HC     89.995


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


CHIRAL ATOMS
  19   18   21   37    179.974