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a-Hydroxy metoprolol
a-Hydroxy metoprolol ID: B187327
CAS:56392-16-6
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(ccc(OCC(CNC(C)C)O)cc1)C(O)COC	
FORMULA: C15H25NO4
MASS: 283.3633
EXACT MASS: 283.1783583
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    5.1438     0.0000 
   C   3    0.8233     4.5899     0.0000 
   C   4    0.8250     5.0063     1.4280     0.0000 
   O   5    2.4741     2.8500     2.1865     2.1785     0.0000 
   C   6    3.7754     1.4250     3.2995     3.5878     1.4250     0.0000 
   C   7    1.6508     3.5878     1.4352     1.4250     0.8233     2.1777 
   C   8    0.8228     5.9415     1.4292     1.4229     3.2968     4.5878 
   C   9    4.3563     0.8275     3.7754     4.2750     2.1761     0.8233 
   C  10    2.9693     2.1793     2.4741     2.8500     0.8233     0.8254 
   C  11    1.4250     3.7782     0.8233     1.6466     1.4352     2.4762 
   C  12    1.4352     4.2750     1.6583     0.8275     1.4250     2.8500 
   O  13    4.1227     1.6424     3.7829     3.7754     1.6487     0.8250 
   O  14    1.4271     6.2306     1.6533     2.1784     3.7841     4.9527 
   O  15    2.1877     7.3286     2.8625     2.4766     4.5940     5.9472 
   C  16    5.7624     0.8233     5.1438     5.7000     3.5849     2.1754 
   C  17    1.4375     6.5455     2.1908     1.6533     3.7831     5.1519 
   C  18    2.8667     7.9530     3.6039     2.9808     5.1549     6.5480 
   C  19    5.7000     1.4280     5.0063     5.7565     3.7672     2.4657 
   C  20    6.5348     1.4250     5.9398     6.4271     4.2750     2.8500 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.4735     0.0000 
   C   9    2.8500     5.1438     0.0000 
   C  10    1.4250     3.7753     1.4250     0.0000 
   C  11    0.8333     2.1795     2.9705     1.6508     0.0000 
   C  12    0.8233     2.1829     3.5858     2.1769     1.4352     0.0000 
   O  13    2.4720     4.9455     1.4280     1.4316     2.9790     2.9682 
   O  14    2.9793     0.8250     5.4103     4.1273     2.4766     2.8622 
   O  15    3.7831     1.4333     6.5439     5.1509     3.5978     3.3040 
   C  16    4.2750     6.5373     1.4250     2.8500     4.3579     5.0035 
   C  17    2.9790     0.8305     5.7724     4.3662     2.8625     2.4807 
   C  18    4.3703     2.1892     7.1897     5.7759     4.2917     3.7871 
   C  19    4.3515     6.4308     1.6424     2.9636     4.2751     5.1357 
   C  20    5.0056     7.3205     2.1785     3.5878     5.1438     5.7000 

              O  13      O  14      O  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    5.4130     0.0000 
   O  15    6.2273     1.6466     0.0000 
   C  16    2.4657     6.7518     7.9489     0.0000 
   C  17    5.4103     1.4280     0.8233     7.1865     0.0000 
   C  18    6.7532     2.4735     0.8269     8.6075     1.4292     0.0000 
   C  19    2.9646     6.5455     7.8615     0.8250     7.1375     8.5667 
   C  20    2.9647     7.5585     8.7224     0.8233     7.9489     9.3630 

              C  19      C  20
              ----------------------
   C  19    0.0000 
   C  20    1.4280     0.0000 



ATOMIC CHARGES
   C   1    0.0103963195
   N   2   -0.2166532322
   C   3    0.0013559427
   C   4    0.0013559427
   O   5   -0.4726672313
   C   6    0.2125884825
   C   7    0.1386569841
   C   8    0.2036631701
   C   9    0.1253167942
   C  10    0.2395000869
   C  11    0.0366556964
   C  12    0.0366556964
   O  13   -0.2175744372
   O  14   -0.2155778878
   O  15   -0.3480301495
   C  16    0.0729643044
   C  17    0.1795376047
   C  18    0.1742308045
   C  19    0.0188125544
   C  20    0.0188125544


BOND ANGLES
   3    1    4  Car  Car  Car    120.069
   3    1    8  Car  Car   C3    120.510
   4    1    8  Car  Car   C3    119.422
   9    2   16   C3   N3   C3    119.365
   1    3   11  Car  Car  Car    119.863
   1    4   12  Car  Car  Car    120.566
   7    5   10  Car   O3   C3    119.863
   9    6   10   C3   C3   C3    119.611
  10    6   13   C3   C3   O3    120.321
   9    6   13   C3   C3   O3    120.069
   5    7   12   O3  Car  Car    119.863
   5    7   11   O3  Car  Car    120.069
  11    7   12  Car  Car  Car    120.069
   1    8   14  Car   C3   O3    119.998
   1    8   17  Car   C3   C3    120.796
  14    8   17   O3   C3   C3    119.205
   2    9    6   N3   C3   C3    119.365
   5   10    6   O3   C3   C3    119.611
   3   11    7  Car  Car  Car    120.069
   4   12    7  Car  Car  Car    119.365
  17   15   18   C3   O3   C3    120.009
   2   16   19   N3   C3   C3    120.069
   2   16   20   N3   C3   C3    119.863
  19   16   20   C3   C3   C3    120.069
   8   17   15   C3   C3   O3    120.150


TORSION ANGLES
  16    2    9    6    179.974
  11    3    1    4      0.026
  11    3    1    8    179.974
  12    4    1    3      0.026
  12    4    1    8    179.974
  10    5    7   12    179.974
  10    5    7   11      0.026
   9    6   10    5    179.974
  13    6   10    5      0.026
   5    7   12    4    179.974
  11    7   12    4      0.026
  14    8    1    3      0.026
  14    8    1    4    179.974
  17    8    1    3    179.974
  17    8    1    4      0.026
   2    9    6   10    179.974
   2    9    6   13      0.026
   6   10    5    7    179.974
   7   11    3    1      0.026
   7   12    4    1      0.026
  18   15   17    8    179.974
  19   16    2    9      0.026
  20   16    2    9    179.974
  15   17    8    1    179.974
  15   17    8   14      0.026
   5    7   11    3    179.974
  12    7   11    3      0.026


CHIRAL ATOMS
  12    7   11    3      0.026
  12    7   11    3      0.026