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Galamustine
Galamustine ID: API-28873
CAS:105618-02-8
Supplier:APIchem

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SMILES:ClCCN(C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O)CCCl	ChemMol.com
FORMULA: C10H19Cl2NO5
MASS: 304.1676
EXACT MASS: 303.0640281
INTERATOMIC DISTANCES

             Cl   1     Cl   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
  Cl   2    3.4641     0.0000 
   O   3    3.0000     4.5826     0.0000 
   O   4    5.2915     5.2915     2.6457     0.0000 
   O   5    6.0000     6.9282     3.0000     2.0000     0.0000 
   O   6    5.2915     7.2111     2.6458     3.4641     2.0000     0.0000 
   O   7    3.4641     6.0000     1.7321     4.0000     3.4641     2.0000 
   N   8    2.6457     2.6458     2.0000     3.0000     4.3589     4.5826 
   C   9    3.6055     4.3589     1.0000     1.7320     2.6457     3.0000 
   C  10    4.5826     5.1962     1.7320     1.0000     1.7320     2.6458 
   C  11    5.0000     6.0828     2.0000     1.7320     1.0000     1.7321 
   C  12    4.5826     6.2450     1.7320     2.6457     1.7320     1.0001 
   C  13    3.4641     3.4641     1.7320     2.0000     3.4641     4.0000 
   C  14    3.6055     5.5677     1.0000     2.9999     2.6457     1.7321 
   C  15    3.0000     1.7320     3.0000     3.6056     5.1962     5.5678 
   C  16    1.7320     3.0000     1.7320     3.6055     4.5826     4.3589 
   C  17    2.6458     1.0000     3.6056     4.5826     6.0828     6.2450 
   C  18    1.0000     2.6458     2.6457     4.5826     5.5678     5.1962 
   H  19    3.0074     3.8787     0.8743     2.2901     3.2380     3.3533 
   H  20    5.1927     5.7415     2.2901     0.8743     1.2346     2.6009 
   H  21    5.3371     6.0634     2.3716     1.2347     0.8743     2.2901 
   H  22    5.1927     6.7055     2.2901     2.6008     1.2346     0.8744 
   H  23    4.0761     3.8917     2.0295     1.4332     3.1022     3.9400 
   H  24    3.7220     3.1021     2.3451     2.1944     3.8917     4.5875 
   H  25    2.7879     5.0766     0.9341     3.5032     3.4601     2.5045 
   H  26    1.4155     3.4977     1.6279     3.8982     4.6148     4.1189 
   H  27    3.4977     2.1829     2.9561     3.1102     4.8211     5.3984 
   H  28    3.4977     1.4155     3.5888     3.8982     5.6148     6.1177 
   H  29    2.1829     3.4977     1.1266     3.1102     3.9716     3.7689 
   H  30    5.2100     4.8399     2.8292     0.6201     2.6200     4.0131 
   H  31    6.3328     7.4716     3.3533     2.6200     0.6201     1.7732 
   H  32    5.2100     7.4071     2.8292     4.0130     2.6200     0.6200 
   H  33    2.9436     5.7153     1.8397     4.3433     4.0131     2.6200 
   H  34    2.3874     1.0813     3.8981     5.1245     6.5338     6.5415 
   H  35    2.0783     1.5968     3.1102     4.3997     5.7469     5.7557 
   H  36    1.5968     2.0783     2.8113     4.3997     5.5908     5.4395 
   H  37    1.0813     2.3874     3.2657     5.1245     6.1774     5.8078 

              O   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   N   8    3.6055     0.0000 
   C   9    2.6458     1.7320     0.0000 
   C  10    3.0000     2.6457     1.0000     0.0000 
   C  11    2.6458     3.4641     1.7320     1.0000     0.0000 
   C  12    1.7321     3.6055     2.0000     1.7320     1.0000     0.0000 
   C  13    3.4641     1.0000     1.0000     1.7320     2.6457     2.9999 
   C  14    1.0001     2.9999     1.7320     2.0000     1.7320     1.0000 
   C  15    4.5826     1.0001     2.6458     3.4641     4.3589     4.5826 
   C  16    3.0000     1.0000     2.0000     3.0000     3.6055     3.4641 
   C  17    5.0001     1.7321     3.4641     4.3589     5.1962     5.2915 
   C  18    3.6056     1.7320     3.0000     4.0000     4.5826     4.3589 
   H  19    2.6009     1.2346     0.6200     1.6200     2.2901     2.3715 
   H  20    3.3533     3.2380     1.6200     0.6200     0.8743     1.8396 
   H  21    3.2380     3.5191     1.8397     0.8743     0.6200     1.6199 
   H  22    2.2901     4.0600     2.3715     1.8396     0.8743     0.6200 
   H  23    3.7221     1.5967     1.0813     1.4156     2.4059     2.9561 
   H  24    4.0761     1.0812     1.5968     2.1829     3.1512     3.5888 
   H  25    0.9341     2.6781     1.9293     2.5342     2.5045     1.8500 
   H  26    2.5563     1.5968     2.1944     3.1671     3.6167     3.3038 
   H  27    4.6339     1.0813     2.4059     3.1022     4.0507     4.3997 
   H  28    5.1957     1.5968     3.1512     3.8917     4.8281     5.1245 
   H  29    2.5564     1.0812     1.4332     2.4267     2.9898     2.8556 
   H  30    4.3434     2.7431     1.8397     1.4158     2.2901     3.1408 
   H  31    3.5191     4.8708     3.1408     2.2901     1.4158     1.8397 
   H  32    1.7732     4.8212     3.3533     3.1408     2.2901     1.4158 
   H  33    0.6200     3.4849     2.8292     3.3533     3.1408     2.2901 
   H  34    5.1440     2.1829     3.8917     4.8281     5.6148     5.6192 
   H  35    4.4225     1.4155     3.1021     4.0506     4.8210     4.8262 
   H  36    4.0024     1.4155     2.9561     3.9399     4.6339     4.5429 
   H  37    4.1713     2.1828     3.5889     4.5875     5.1957     4.9779 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.6457     0.0000 
   C  15    1.7321     4.0000     0.0000 
   C  16    1.7320     2.6457     1.7321     0.0000 
   C  17    2.6458     4.5826     1.0000     2.0000     0.0000 
   C  18    2.6457     3.4641     2.0000     1.0000     1.7321     0.0000 
   H  19    0.8743     1.8396     2.2146     1.3800     2.9436     2.3800 
   H  20    2.2901     2.3715     4.0131     3.6200     4.9340     4.6200 
   H  21    2.6008     2.2900     4.3318     3.8242     5.2330     4.8212 
   H  22    3.3532     1.6200     5.0104     4.0130     5.7745     4.9340 
   H  23    0.6200     2.8113     2.1829     2.3451     3.1512     3.2657 
   H  24    0.6200     3.2656     1.4155     2.0295     2.4059     2.8113 
   H  25    2.6215     0.8500     3.6500     2.0790     4.0771     2.7609 
   H  26    2.1829     2.3875     2.3452     0.6200     2.5069     1.0812 
   H  27    1.4156     3.9399     0.6200     2.0295     1.5967     2.5068 
   H  28    2.1829     4.5875     0.6199     2.3451     1.0812     2.5068 
   H  29    1.4155     2.0783     2.0295     0.6200     2.5068     1.5967 
   H  30    1.7733     3.3533     3.2069     3.4849     4.2029     4.4187 
   H  31    4.0130     2.8292     5.7415     5.0104     6.6019     5.9770 
   H  32    4.3433     1.8397     5.8193     4.4726     6.4222     5.2330 
   H  33    3.5191     1.4158     4.4187     2.7431     4.7207     3.2069 
   H  34    3.1512     4.8384     1.5967     2.1943     0.6200     1.6278 
   H  35    2.4059     4.0630     1.0812     1.4332     0.6200     1.1267 
   H  36    2.4059     3.7220     1.4332     1.0812     1.1267     0.6200 
   H  37    3.1512     4.0761     2.1943     1.5967     1.6278     0.6200 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.2400     0.0000 
   H  21    2.4522     0.3800     0.0000 
   H  22    2.8315     1.7320     1.4157     0.0000 
   H  23    1.2868     1.8777     2.2280     3.2032     0.0000 
   H  24    1.4767     2.6726     3.0176     3.9061     0.7971     0.0000 
   H  25    1.7472     3.0167     3.0073     2.4700     2.9608     3.2177 
   H  26    1.6081     3.7774     3.9278     3.8927     2.7657     2.5703 
   H  27    2.1013     3.6063     3.9476     4.7686     1.7320     0.9350 
   H  28    2.7751     4.4027     4.7420     5.5225     2.5291     1.7320 
   H  29    0.8251     3.0448     3.2295     3.3965     1.9785     1.8727 
   H  30    2.2901     1.4674     1.8397     3.1644     1.1541     1.7992 
   H  31    3.7058     1.8397     1.4674     1.2346     3.6871     4.4691 
   H  32    3.6200     3.1644     2.8736     1.4674     4.3562     4.9496 
   H  33    2.6458     3.7759     3.7058     2.8736     3.8679     4.1068 
   H  34    3.3298     5.4201     5.7008     6.1354     3.6917     2.9752 
   H  35    2.5340     4.6496     4.9210     5.3388     2.9752     2.3120 
   H  36    2.3529     4.5534     4.7953     5.0842     3.0114     2.4432 
   H  37    2.9702     5.2069     5.4197     5.5540     3.7661     3.2325 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    1.6850     0.0000 
   H  27    3.7196     2.6463     0.0000 
   H  28    4.2643     2.9532     0.7971     0.0000 
   H  29    1.6224     0.7971     2.1561     2.6462     0.0000 
   H  30    3.7403     3.8639     2.6630     3.4289     3.0670     0.0000 
   H  31    3.6748     4.9811     5.3920     6.1817     4.3920     3.2401 
   H  32    2.4759     4.1530     5.7093     6.3937     3.9169     4.5380 
   H  33    0.9072     2.2194     4.5519     5.0385     2.4046     4.6201 
   H  34    4.2477     2.5913     2.2063     1.6888     2.7727     4.7740 
   H  35    3.5091     1.9015     1.6888     1.4514     1.9884     4.0920 
   H  36    3.1079     1.4515     1.9884     1.9014     1.6888     4.1585 
   H  37    3.3536     1.6888     2.7727     2.5912     2.2063     4.9189 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.3715     0.0000 
   H  33    4.1077     2.3716     0.0000 
   H  34    7.0292     6.6668     4.7982     0.0000 
   H  35    6.2361     5.8977     4.1203     0.7971     0.0000 
   H  36    6.0474     5.5403     3.6656     1.1417     0.5109     0.0000 
   H  37    6.5935     5.8293     3.7365     1.3079     1.1417     0.7971 

              H  37
              -----------
   H  37    0.0000 



ATOMIC CHARGES
  Cl   1   -0.1241026039
  Cl   2   -0.1241026039
   O   3   -0.3417058512
   O   4   -0.3865238708
   O   5   -0.3864014573
   O   6   -0.3841101874
   O   7   -0.3648795030
   N   8   -0.2975666648
   C   9    0.1027066214
   C  10    0.1109432910
   C  11    0.1140205012
   C  12    0.1339256217
   C  13    0.0279017131
   C  14    0.1853502503
   C  15    0.0124628587
   C  16    0.0124628587
   C  17    0.0353444457
   C  18    0.0353444457
   H  19    0.0636472789
   H  20    0.0646381295
   H  21    0.0647575602
   H  22    0.0670892036
   H  23    0.0452749261
   H  24    0.0452749261
   H  25    0.0935438927
   H  26    0.0438001575
   H  27    0.0438001575
   H  28    0.0438001575
   H  29    0.0438001575
   H  30    0.2100029607
   H  31    0.2100050314
   H  32    0.2101103766
   H  33    0.2125609699
   H  34    0.0442060622
   H  35    0.0442060622
   H  36    0.0442060622
   H  37    0.0442060622


BOND ANGLES
   9    3   14   C3   O3   C3    119.999
  10    4   30   C3   O3   HO    120.002
  11    5   31   C3   O3   HO    119.997
  12    6   32   C3   O3   HO    120.000
  14    7   33   C3   O3   HO    119.998
  13    8   15   C3   N3   C3    119.998
  13    8   16   C3   N3   C3    120.001
  15    8   16   C3   N3   C3    120.001
   3    9   10   O3   C3   C3    120.001
   3    9   13   O3   C3   C3    119.999
   3    9   19   O3   C3   HC     59.999
  10    9   13   C3   C3   C3    120.001
  10    9   19   C3   C3   HC    179.974
  13    9   19   C3   C3   HC     59.999
   4   10    9   O3   C3   C3    120.001
   4   10   11   O3   C3   C3    119.999
   4   10   20   O3   C3   HC     59.999
   9   10   11   C3   C3   C3    120.001
   9   10   20   C3   C3   HC    179.974
  11   10   20   C3   C3   HC     59.999
   5   11   10   O3   C3   C3    120.001
   5   11   12   O3   C3   C3    120.001
   5   11   21   O3   C3   HC     59.998
  10   11   12   C3   C3   C3    119.999
  10   11   21   C3   C3   HC     60.002
  12   11   21   C3   C3   HC    179.974
   6   12   11   O3   C3   C3    120.001
   6   12   14   O3   C3   C3    119.998
   6   12   22   O3   C3   HC     60.002
  11   12   14   C3   C3   C3    120.001
  11   12   22   C3   C3   HC     59.999
  14   12   22   C3   C3   HC    179.974
   8   13    9   N3   C3   C3    120.001
   8   13   23   N3   C3   HC    159.996
   8   13   24   N3   C3   HC     79.997
   9   13   23   C3   C3   HC     80.004
   9   13   24   C3   C3   HC    160.002
  23   13   24   HC   C3   HC     79.999
   3   14    7   O3   C3   O3    120.001
   3   14   12   O3   C3   C3    120.001
   3   14   25   O3   C3   HC     59.999
   7   14   12   O3   C3   C3    119.998
   7   14   25   O3   C3   HC     60.002
  12   14   25   C3   C3   HC    179.974
   8   15   17   N3   C3   C3    119.998
   8   15   27   N3   C3   HC     79.998
   8   15   28   N3   C3   HC    160.007
  17   15   27   C3   C3   HC    160.004
  17   15   28   C3   C3   HC     79.995
  27   15   28   HC   C3   HC     80.009
   8   16   18   N3   C3   C3    120.001
   8   16   26   N3   C3   HC    160.002
   8   16   29   N3   C3   HC     79.995
  18   16   26   C3   C3   HC     79.997
  18   16   29   C3   C3   HC    160.004
  26   16   29   HC   C3   HC     80.007
   2   17   15   Cl   C3   C3    120.001
   2   17   34   Cl   C3   HC     80.004
   2   17   35   Cl   C3   HC    160.002
  15   17   34   C3   C3   HC    159.996
  15   17   35   C3   C3   HC     79.997
  34   17   35   HC   C3   HC     79.999
   1   18   16   Cl   C3   C3    120.001
   1   18   36   Cl   C3   HC    160.002
   1   18   37   Cl   C3   HC     80.004
  16   18   36   C3   C3   HC     79.997
  16   18   37   C3   C3   HC    159.996
  36   18   37   HC   C3   HC     79.999


TORSION ANGLES
  14    3    9   10      0.026
  14    3    9   13    179.974
  14    3    9   19    179.974
   9    3   14    7    179.974
   9    3   14   12      0.026
   9    3   14   25    179.974
   9   10    4   30      0.026
  11   10    4   30    179.974
  20   10    4   30    179.974
  10   11    5   31    179.974
  12   11    5   31      0.026
  21   11    5   31    179.974
  11   12    6   32    179.974
  14   12    6   32      0.026
  22   12    6   32    179.974
  33    7   14    3      0.026
  33    7   14   12    179.974
  33    7   14   25      0.026
  15    8   13    9    179.974
  15    8   13   23      0.026
  15    8   13   24      0.026
  16    8   13    9      0.026
  16    8   13   23    179.974
  16    8   13   24    179.974
  13    8   15   17    179.974
  13    8   15   27      0.026
  13    8   15   28      0.026
  16    8   15   17      0.026
  16    8   15   27    179.974
  16    8   15   28    179.974
  13    8   16   18    179.974
  13    8   16   26      0.026
  13    8   16   29      0.026
  15    8   16   18      0.026
  15    8   16   26    179.974
  15    8   16   29    179.974
   3    9   10    4    179.974
   3    9   10   11      0.026
   3    9   10   20    180.000
  13    9   10    4      0.026
  13    9   10   11    179.974
  13    9   10   20    180.000
  19    9   10    4    180.000
  19    9   10   11    180.000
  19    9   10   20    180.000
   3    9   13    8      0.026
   3    9   13   23    179.974
   3    9   13   24    179.974
  10    9   13    8    179.974
  10    9   13   23      0.026
  10    9   13   24      0.026
  19    9   13    8      0.026
  19    9   13   23    179.974
  19    9   13   24    179.974
   4   10   11    5      0.026
   4   10   11   12    179.974
   4   10   11   21      0.026
   9   10   11    5    179.974
   9   10   11   12      0.026
   9   10   11   21    179.974
  20   10   11    5      0.026
  20   10   11   12    179.974
  20   10   11   21      0.026
   5   11   12    6      0.026
   5   11   12   14    179.974
   5   11   12   22      0.026
  10   11   12    6    179.974
  10   11   12   14      0.026
  10   11   12   22    179.974
  21   11   12    6      0.026
  21   11   12   14    179.974
  21   11   12   22      0.026
   6   12   14    3    179.974
   6   12   14    7      0.026
   6   12   14   25    180.000
  11   12   14    3      0.026
  11   12   14    7    179.974
  11   12   14   25    180.000
  22   12   14    3    180.000
  22   12   14    7    180.000
  22   12   14   25    180.000
   8   15   17    2    179.974
   8   15   17   34      0.026
   8   15   17   35      0.026
  27   15   17    2      0.026
  27   15   17   34    179.974
  27   15   17   35    179.974
  28   15   17    2      0.026
  28   15   17   34    179.974
  28   15   17   35    179.974
   8   16   18    1    179.974
   8   16   18   36      0.026
   8   16   18   37      0.026
  26   16   18    1      0.026
  26   16   18   36    179.974
  26   16   18   37    179.974
  29   16   18    1      0.026
  29   16   18   36    179.974
  29   16   18   37    179.974


CHIRAL ATOMS
  29   16   18   37    179.974
  29   16   18   37    179.974
  29   16   18   37    179.974
  29   16   18   37    179.974
  29   16   18   37    179.974