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(3-morpholinophenyl)boronic acid
(3-morpholinophenyl)boronic acid ID: AN-26978
CAS:863377-22-4
Supplier:AN PharmaTech Co Ltd

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SMILES:O1CCN(CC1)c1cc(ccc1)B(O)O	4192661
FORMULA: C10H14BNO3
MASS: 207.0341
EXACT MASS: 207.1066737
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    6.2450     0.0000 
   O   3    5.1962     1.7321     0.0000 
   N   4    2.0000     4.3589     3.6056     0.0000 
   C   5    1.7320     4.5826     3.4641     1.0000     0.0000 
   C   6    1.7320     5.1961     4.5826     1.0000     1.7320     0.0000 
   C   7    1.0000     5.5678     4.3589     1.7320     1.0000     2.0000 
   C   8    1.0000     6.0827     5.2915     1.7320     2.0000     1.0000 
   C   9    3.0000     3.4641     3.0000     1.0000     1.7320     1.7320 
   C  10    3.6055     2.6457     2.0000     1.7320     2.0000     2.6457 
   C  11    3.6055     3.6055     3.6055     1.7320     2.6457     2.0000 
   C  12    4.5826     1.7320     1.7321     2.6457     3.0000     3.4641 
   C  13    4.5826     2.9999     3.4641     2.6457     3.4641     3.0000 
   C  14    5.0000     2.0000     2.6458     3.0000     3.6055     3.6055 
   B  15    5.2915     1.0000     1.0001     3.4641     3.6055     4.3589 
   H  16    2.0295     4.6148     3.3039     1.5968     0.6200     2.3451 
   H  17    2.3451     3.9716     2.8556     1.0813     0.6200     2.0295 
   H  18    2.3451     4.8211     4.3998     1.0813     2.0295     0.6200 
   H  19    2.0295     5.6148     5.1245     1.5968     2.3451     0.6200 
   H  20    1.0813     6.1176     4.8281     2.3451     1.5967     2.5068 
   H  21    1.5968     5.3983     4.0506     2.0295     1.0812     2.5068 
   H  22    1.5968     6.2747     5.6350     2.0295     2.5068     1.0812 
   H  23    1.0813     6.7003     5.8749     2.3451     2.5068     1.5967 
   H  24    3.4849     2.8292     1.7732     1.8397     1.7733     2.8292 
   H  25    3.4849     4.2100     4.2101     1.8397     2.8292     1.7733 
   H  26    5.0104     3.3533     4.0131     3.1408     4.0130     3.3533 
   H  27    5.6200     1.7732     2.8292     3.6200     4.2100     4.2100 
   H  28    6.7056     0.6201     1.8397     4.8708     5.0104     5.7415 
   H  29    5.7415     1.8397     0.6200     4.2100     4.0130     5.1927 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    2.6457     2.6457     0.0000 
   C  10    3.0000     3.4641     1.0000     0.0000 
   C  11    3.4641     3.0000     1.0000     1.7320     0.0000 
   C  12    4.0000     4.3589     1.7320     1.0000     2.0000     0.0000 
   C  13    4.3589     4.0000     1.7320     2.0000     1.0000     1.7320 
   C  14    4.5826     4.5826     2.0000     1.7320     1.7320     1.0000 
   B  15    4.5826     5.1961     2.6457     1.7320     2.9999     1.0000 
   H  16    1.0812     2.5068     2.1829     2.1944     3.1512     3.1671 
   H  17    1.5967     2.5068     1.4156     1.4332     2.4059     2.4267 
   H  18    2.5068     1.5967     1.4156     2.4059     1.4332     3.1022 
   H  19    2.5068     1.0812     2.1829     3.1512     2.1944     3.8917 
   H  20    0.6200     2.0295     3.2657     3.5889     4.0761     4.5875 
   H  21    0.6200     2.3451     2.8113     2.9561     3.7220     3.9399 
   H  22    2.3451     0.6200     2.8113     3.7220     2.9561     4.5429 
   H  23    2.0295     0.6200     3.2657     4.0761     3.5889     4.9779 
   H  24    2.7431     3.5192     1.4158     0.6201     2.2901     1.4158 
   H  25    3.5192     2.7431     1.4158     2.2901     0.6201     2.6200 
   H  26    4.8708     4.3433     2.2901     2.6200     1.4158     2.2901 
   H  27    5.1927     5.1927     2.6200     2.2901     2.2901     1.4158 
   H  28    5.9770     6.6018     4.0130     3.1408     4.2100     2.2901 
   H  29    4.8708     5.8808     3.6200     2.6200     4.2100     2.2901 

              C  13      C  14      B  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   B  15    2.6457     1.7320     0.0000 
   H  16    3.8917     3.8982     3.6167     0.0000 
   H  17    3.1022     3.1102     2.9898     0.7971     0.0000 
   H  18    2.4267     3.1102     4.0507     2.6463     2.1562     0.0000 
   H  19    3.1671     3.8982     4.8281     2.9532     2.6463     0.7971 
   H  20    4.9779     5.1957     5.1245     1.5278     2.1652     3.0557 
   H  21    4.5429     4.6339     4.3997     0.7846     1.5278     2.9499 
   H  22    3.9399     4.6339     5.4394     3.0556     2.9499     1.5278 
   H  23    4.5875     5.1957     5.8077     2.9499     3.0557     2.1652 
   H  24    2.6200     2.2901     1.8397     1.7992     1.1541     2.7170 
   H  25    1.4158     2.2901     3.6200     3.3947     2.7170     1.1541 
   H  26    0.6201     1.4158     3.1408     4.4691     3.6871     2.7467 
   H  27    1.4158     0.6200     1.8396     4.4781     3.6980     3.6980 
   H  28    3.6200     2.6200     1.4158     4.9811     4.3919     5.3920 
   H  29    4.0130     3.1408     1.4158     3.7988     3.4161     5.0189 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.9499     0.0000 
   H  21    3.0556     0.7971     0.0000 
   H  22    0.7846     2.6463     2.9532     0.0000 
   H  23    1.5278     2.1562     2.6463     0.7971     0.0000 
   H  24    3.3947     3.2887     2.5833     3.8679     4.1068     0.0000 
   H  25    1.7992     4.1068     3.8679     2.5833     3.2887     2.8060 
   H  26    3.4185     5.4857     5.0943     4.2029     4.9034     3.2401 
   H  27    4.4781     5.8036     5.2253     5.2253     5.8036     2.8059 
   H  28    6.1817     6.5026     5.7571     6.8224     7.2158     3.2380 
   H  29    5.7400     5.3074     4.5177     6.2391     6.4566     2.3715 

              H  25      H  26      H  27      H  28      H  29
              -------------------------------------------------------
   H  25    0.0000 
   H  26    1.6200     0.0000 
   H  27    2.8059     1.6200     0.0000 
   H  28    4.8185     3.9666     2.3716     0.0000 
   H  29    4.8185     4.5380     3.2380     1.7320     0.0000 



ATOMIC CHARGES
   O   1    0.0000000000
   O   2    0.0000000000
   O   3    0.0000000000
   N   4    0.0000000000
   C   5    0.0000000000
   C   6    0.0000000000
   C   7    0.0000000000
   C   8    0.0000000000
   C   9    0.0000000000
   C  10    0.0000000000
   C  11    0.0000000000
   C  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000
   B  15    0.0000000000
   H  16    0.0000000000
   H  17    0.0000000000
   H  18    0.0000000000
   H  19    0.0000000000
   H  20    0.0000000000
   H  21    0.0000000000
   H  22    0.0000000000
   H  23    0.0000000000
   H  24    0.0000000000
   H  25    0.0000000000
   H  26    0.0000000000
   H  27    0.0000000000
   H  28    0.0000000000
   H  29    0.0000000000


BOND ANGLES
   7    1    8   C3   O3   C3    119.999
  15    2   28   B2   O3   HO    119.997
  15    3   29   B2   O3   HO    120.000
   5    4    6   C3  Npl   C3    119.999
   5    4    9   C3  Npl  Car    120.001
   6    4    9   C3  Npl  Car    120.001
   4    5    7  Npl   C3   C3    120.001
   4    5   16  Npl   C3   HC    160.002
   4    5   17  Npl   C3   HC     80.004
   7    5   16   C3   C3   HC     79.997
   7    5   17   C3   C3   HC    159.996
  16    5   17   HC   C3   HC     79.999
   4    6    8  Npl   C3   C3    120.001
   4    6   18  Npl   C3   HC     80.004
   4    6   19  Npl   C3   HC    160.002
   8    6   18   C3   C3   HC    159.996
   8    6   19   C3   C3   HC     79.997
  18    6   19   HC   C3   HC     79.999
   1    7    5   O3   C3   C3    120.001
   1    7   20   O3   C3   HC     80.004
   1    7   21   O3   C3   HC    160.002
   5    7   20   C3   C3   HC    159.996
   5    7   21   C3   C3   HC     79.997
  20    7   21   HC   C3   HC     79.999
   1    8    6   O3   C3   C3    120.001
   1    8   22   O3   C3   HC    160.002
   1    8   23   O3   C3   HC     80.004
   6    8   22   C3   C3   HC     79.997
   6    8   23   C3   C3   HC    159.996
  22    8   23   HC   C3   HC     79.999
   4    9   10  Npl  Car  Car    120.001
   4    9   11  Npl  Car  Car    120.001
  10    9   11  Car  Car  Car    119.999
   9   10   12  Car  Car  Car    120.001
   9   10   24  Car  Car   HC    120.002
  12   10   24  Car  Car   HC    119.997
   9   11   13  Car  Car  Car    120.001
   9   11   25  Car  Car   HC    120.002
  13   11   25  Car  Car   HC    119.997
  10   12   14  Car  Car  Car    120.001
  10   12   15  Car  Car   B2    120.001
  14   12   15  Car  Car   B2    119.999
  11   13   14  Car  Car  Car    120.001
  11   13   26  Car  Car   HC    119.997
  14   13   26  Car  Car   HC    120.002
  12   14   13  Car  Car  Car    119.999
  12   14   27  Car  Car   HC    120.001
  13   14   27  Car  Car   HC    120.001
   2   15    3   O3   B2   O3    119.998
   2   15   12   O3   B2  Car    120.001
   3   15   12   O3   B2  Car    120.001


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