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Admire
Admire ID: API-28707
CAS:105827-78-9
Supplier:APIchem

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SMILES:Clc1ncc(CN2CCN=C2N[N+](=O)[O-])cc1	ChemMol.com
FORMULA: C9H10ClN5O2
MASS: 255.6610
EXACT MASS: 255.0523023
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      N   4      N   5      N   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    7.8170     0.0000 
   O   3    7.5787     1.7321     0.0000 
   N   4    4.5826     3.5129     2.9964     0.0000 
   N   5    6.0262     3.0883     1.8365     1.6181     0.0000 
   N   6    6.1679     1.7320     1.7321     1.7821     1.7820     0.0000 
   N   7    7.1550     1.0000     1.0001     2.6767     2.0885     0.9999 
   N   8    1.7320     6.4192     5.9736     3.0000     4.3397     4.7072 
   C   9    4.4634     4.2635     3.3804     1.0000     1.6180     2.5876 
   C  10    4.0000     3.8234     3.7189     1.0000     2.5876     2.1756 
   C  11    5.4210     4.0554     2.8220     1.6181     1.0001     2.5877 
   C  12    5.5796     2.6458     2.0000     1.0000     0.9999     1.0000 
   C  13    3.0000     4.8208     4.6617     1.7320     3.3317     3.1718 
   C  14    2.6457     5.3403     5.4392     2.6458     4.2636     3.8234 
   C  15    2.6458     5.4391     4.9781     2.0000     3.3805     3.7189 
   C  16    1.7320     6.3356     6.3629     3.4641     5.0580     4.7902 
   C  17    1.0000     6.8179     6.5981     3.6055     5.0902     5.1687 
   H  18    3.8480     4.6109     3.8953     1.1201     2.1989     2.8881 
   H  19    4.3712     4.8339     3.8281     1.6117     2.0015     3.1854 
   H  20    4.5875     3.2298     3.2836     1.0812     2.4337     1.6410 
   H  21    3.9399     3.9303     4.0805     1.5967     3.1347     2.4210 
   H  22    5.2294     4.6753     3.4115     2.0014     1.6116     3.1853 
   H  23    5.9794     4.1746     2.7401     2.1990     1.1202     2.8881 
   H  24    5.9830     1.8397     2.2901     1.9171     2.3266     0.6200 
   H  25    3.1407     5.1195     5.4146     2.8292     4.4272     3.7290 
   H  26    3.1408     5.2855     4.6408     1.7732     2.9435     3.5537 
   H  27    1.8397     6.7109     6.8541     4.0130     5.6210     5.2341 

              N   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    5.6582     0.0000 
   C   9    3.3317     2.7496     0.0000 
   C  10    3.1718     2.6458     1.7820     0.0000 
   C  11    3.0609     3.6928     1.0000     2.5877     0.0000 
   C  12    1.7320     3.9959     1.6180     1.7820     1.6181     0.0000 
   C  13    4.1646     1.7321     2.0886     1.0000     3.0608     2.6767 
   C  14    4.8208     2.0000     3.0884     1.7321     4.0555     3.5129 
   C  15    4.6617     1.0001     1.8366     1.7320     2.8220     2.9963 
   C  16    5.7899     1.7320     3.7047     2.6458     4.7031     4.3966 
   C  17    6.1572     1.0000     3.5687     3.0000     4.5513     4.5982 
   H  18    3.7316     2.1432     0.6200     1.5351     1.6116     2.0014 
   H  19    3.8802     2.6401     0.6201     2.2973     1.1202     2.1990 
   H  20    2.6398     3.2657     2.0508     0.6199     2.6729     1.4934 
   H  21    3.4136     2.8113     2.3985     0.6199     3.2016     2.2510 
   H  22    3.6807     3.5014     1.1202     2.8881     0.6200     2.1989 
   H  23    3.1768     4.2474     1.6116     3.1853     0.6200     2.0013 
   H  24    1.4158     4.6377     2.8490     2.0050     3.0317     1.4158 
   H  25    4.7057     2.6200     3.4316     1.8397     4.3523     3.5834 
   H  26    4.4385     1.4158     1.3374     1.8397     2.2803     2.7191 
   H  27    6.2292     2.2900     4.3079     3.1408     5.3039     4.9156 

              C  13      C  14      C  15      C  16      C  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0001     0.0000 
   C  15    1.0000     1.7321     0.0000 
   C  16    1.7321     1.0000     2.0000     0.0000 
   C  17    2.0000     1.7320     1.7321     1.0000     0.0000 
   H  18    1.5714     2.5634     1.2166     3.1119     2.9487     0.0000 
   H  19    2.3948     3.3786     1.8742     3.8565     3.5567     0.8297 
   H  20    1.5967     2.1829     2.3450     3.1512     3.5888     1.9700 
   H  21    1.0812     1.4156     2.0295     2.4060     2.9561     2.1071 
   H  22    3.1768     4.1747     2.7401     4.7095     4.4266     1.6169 
   H  23    3.6807     4.6754     3.4115     5.3161     5.1334     2.2129 
   H  24    2.9940     3.5084     3.6828     4.5003     4.9852     3.0316 
   H  25    1.4158     0.6200     2.2901     1.4158     2.2901     2.9680 
   H  26    1.4158     2.2901     0.6200     2.6200     2.2901     0.7494 
   H  27    2.2901     1.4157     2.6200     0.6200     1.4158     3.7217 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.6354     0.0000 
   H  21    2.8964     0.7970     0.0000 
   H  22    0.8704     3.0825     3.5075     0.0000 
   H  23    1.6170     3.2222     3.7936     0.8297     0.0000 
   H  24    3.4670     1.3975     2.0944     3.5992     3.4011     0.0000 
   H  25    3.7970     2.1355     1.3415     4.5448     4.9666     3.3289 
   H  26    1.2710     2.3980     2.2860     2.1412     2.8479     3.6214 
   H  27    4.4742     3.5955     2.8161     5.3246     5.9192     4.8939 

              H  25      H  26      H  27
              ---------------------------------
   H  25    0.0000 
   H  26    2.8059     0.0000 
   H  27    1.6199     3.2400     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0620274476
   O   2   -0.5432081149
   O   3    0.0818269660
   N   4   -0.2132937070
   N   5   -0.1095747687
   N   6    0.0604043609
   N   7    0.2246824806
   N   8   -0.2431780685
   C   9    0.0950126557
   C  10    0.0875143384
   C  11    0.1331839465
   C  12    0.4283963908
   C  13    0.0023872564
   C  14   -0.0514490775
   C  15    0.0352363645
   C  16   -0.0244524074
   C  17    0.1292214811
   H  18    0.0666996231
   H  19    0.0666996231
   H  20    0.0685721507
   H  21    0.0685721507
   H  22    0.0723068551
   H  23    0.0723068551
   H  24    0.3337622341
   H  25    0.0622613805
   H  26    0.0833642587
   H  27    0.0647722196


BOND ANGLES
   9    4   10   C3  Npl   C3    126.005
   9    4   12   C3  Npl   C+    107.993
  10    4   12   C3  Npl   C+    126.002
  11    5   12   C3   N2   C+    108.002
   7    6   12  Ntr  Npl   C+    119.999
   7    6   24  Ntr  Npl   HC    120.007
  12    6   24   C+  Npl   HC    119.994
   2    7    3   O-  Ntr   O2    119.995
   2    7    6   O-  Ntr  Npl    120.006
   3    7    6   O2  Ntr  Npl    119.999
  15    8   17  Car  Nar  Car    120.001
   4    9   11  Npl   C3   C3    108.010
   4    9   18  Npl   C3   HC     83.996
   4    9   19  Npl   C3   HC    167.988
  11    9   18   C3   C3   HC    167.994
  11    9   19   C3   C3   HC     84.002
  18    9   19   HC   C3   HC     83.992
   4   10   13  Npl   C3  Car    119.999
   4   10   20  Npl   C3   HC     80.000
   4   10   21  Npl   C3   HC    160.002
  13   10   20  Car   C3   HC    160.002
  13   10   21  Car   C3   HC     80.000
  20   10   21   HC   C3   HC     80.002
   5   11    9   N2   C3   C3    107.992
   5   11   22   N2   C3   HC    168.005
   5   11   23   N2   C3   HC     83.996
   9   11   22   C3   C3   HC     84.003
   9   11   23   C3   C3   HC    168.012
  22   11   23   HC   C3   HC     84.009
   4   12    5  Npl   C+   N2    108.004
   4   12    6  Npl   C+  Npl    125.996
   5   12    6   N2   C+  Npl    126.001
  10   13   14   C3  Car  Car    120.001
  10   13   15   C3  Car  Car    120.001
  14   13   15  Car  Car  Car    119.998
  13   14   16  Car  Car  Car    120.001
  13   14   25  Car  Car   HC    119.998
  16   14   25  Car  Car   HC    120.001
   8   15   13  Nar  Car  Car    119.998
   8   15   26  Nar  Car   HC    120.000
  13   15   26  Car  Car   HC    120.002
  14   16   17  Car  Car  Car    120.001
  14   16   27  Car  Car   HC    119.998
  17   16   27  Car  Car   HC    120.002
   1   17    8   Cl  Car  Nar    119.999
   1   17   16   Cl  Car  Car    120.001
   8   17   16  Nar  Car  Car    120.001


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