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4-bromo-3,5-dihydroxy-N-methyl-benzamide
4-bromo-3,5-dihydroxy-N-methyl-benzamide ID: AN-40136
CAS:56375-85-0
Supplier:AN PharmaTech Co Ltd

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SMILES:Brc1c(O)cc(cc1O)C(=O)NC	91824
FORMULA: C8H8BrNO3
MASS: 246.0580
EXACT MASS: 244.9687551
INTERATOMIC DISTANCES

             Br   1      O   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   O   2    2.0000     0.0000 
   O   3    2.0000     3.4641     0.0000 
   O   4    4.5826     4.3589     3.6056     0.0000 
   N   5    4.5826     3.6055     4.3589     1.7320     0.0000 
   C   6    3.0000     2.6457     2.6458     1.7320     1.7320     0.0000 
   C   7    2.6457     2.9999     1.7321     2.0000     2.6457     1.0000 
   C   8    2.6457     1.7320     3.0000     2.6457     2.0000     1.0000 
   C   9    1.7320     1.0000     2.6458     3.4641     3.0000     1.7320 
   C  10    1.7320     2.6457     1.0001     3.0000     3.4641     1.7320 
   C  11    1.0000     1.7320     1.7321     3.6055     3.6055     2.0000 
   C  12    4.0000     3.4641     3.4641     1.0000     1.0000     1.0000 
   C  13    5.5678     4.5826     5.1962     2.0000     1.0000     2.6457 
   H  14    3.1408     3.6200     1.8397     1.7733     2.8292     1.4158 
   H  15    3.1408     1.8397     3.6201     2.8292     1.7733     1.4158 
   H  16    4.4187     3.2069     4.4727     2.2901     0.6201     1.8397 
   H  17    5.6972     4.5067     5.5323     2.5558     1.1766     2.9083 
   H  18    6.1810     5.1927     5.7415     2.3715     1.6200     3.2380 
   H  19    5.5055     4.7390     4.9156     1.4955     1.1766     2.5121 
   H  20    2.6200     0.6201     4.0131     4.4726     3.4849     2.8292 
   H  21    2.6200     4.0130     0.6200     3.4849     4.4726     2.8292 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    2.0000     1.0000     0.0000 
   C  10    1.0000     2.0000     1.7320     0.0000 
   C  11    1.7320     1.7320     1.0000     1.0000     0.0000 
   C  12    1.7320     1.7320     2.6457     2.6457     3.0000     0.0000 
   C  13    3.4641     3.0000     4.0000     4.3589     4.5826     1.7320 
   H  14    0.6201     2.2901     2.6200     1.4158     2.2901     1.8397 
   H  15    2.2901     0.6201     1.4158     2.6200     2.2901     1.8397 
   H  16    2.8292     1.7733     2.7431     3.5192     3.4849     1.4158 
   H  17    3.8121     3.0634     4.0478     4.6402     4.7390     2.1114 
   H  18    4.0130     3.6200     4.6200     4.9340     5.1927     2.2901 
   H  19    3.1995     3.0634     4.0478     4.1517     4.5067     1.5200 
   H  20    3.3533     1.8397     1.4158     3.1408     2.2901     3.5192 
   H  21    1.8397     3.3533     3.1408     1.4158     2.2901     3.5192 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    3.5192     0.0000 
   H  15    2.7431     2.8060     0.0000 
   H  16    1.4158     3.1270     1.3800     0.0000 
   H  17    0.6200     3.9475     2.6913     1.3126     0.0000 
   H  18    0.6200     4.0130     3.3533     2.0033     0.8768     0.0000 
   H  19    0.6200     3.1552     2.9283     1.7478     1.2400     0.8768 
   H  20    4.4187     3.9666     1.7320     3.0074     4.2625     5.0104 
   H  21    5.2330     1.7320     3.9666     4.6667     5.6264     5.7415 

              H  19      H  20      H  21
              ---------------------------------
   H  19    0.0000 
   H  20    4.6528     0.0000 
   H  21    4.8869     4.5380     0.0000 



ATOMIC CHARGES
  Br   1   -0.0427213562
   O   2   -0.5055174087
   O   3   -0.5055174087
   O   4   -0.2702067546
   N   5   -0.3144064382
   C   6    0.0436412203
   C   7   -0.0067345113
   C   8   -0.0067345113
   C   9    0.1350131118
   C  10    0.1350131118
   C  11    0.1005098754
   C  12    0.2440680903
   C  13    0.0003657166
   H  14    0.0661852141
   H  15    0.0661852141
   H  16    0.1486806086
   H  17    0.0426021662
   H  18    0.0426021662
   H  19    0.0426021662
   H  20    0.2921848637
   H  21    0.2921848637


BOND ANGLES
   9    2   20  Car   O3   HO    120.002
  10    3   21  Car   O3   HO    120.000
  12    5   13   C2  Nam   C3    120.001
  12    5   16   C2  Nam   HC    120.002
  13    5   16   C3  Nam   HC    119.997
   7    6    8  Car  Car  Car    119.999
   7    6   12  Car  Car   C2    120.001
   8    6   12  Car  Car   C2    120.001
   6    7   10  Car  Car  Car    120.001
   6    7   14  Car  Car   HC    120.002
  10    7   14  Car  Car   HC    119.997
   6    8    9  Car  Car  Car    120.001
   6    8   15  Car  Car   HC    120.002
   9    8   15  Car  Car   HC    119.997
   2    9    8   O3  Car  Car    120.001
   2    9   11   O3  Car  Car    119.999
   8    9   11  Car  Car  Car    120.001
   3   10    7   O3  Car  Car    119.998
   3   10   11   O3  Car  Car    120.001
   7   10   11  Car  Car  Car    120.001
   1   11    9   Br  Car  Car    120.001
   1   11   10   Br  Car  Car    120.001
   9   11   10  Car  Car  Car    119.999
   4   12    5   O2   C2  Nam    119.999
   4   12    6   O2   C2  Car    120.001
   5   12    6  Nam   C2  Car    120.001
   5   13   17  Nam   C3   HC     90.000
   5   13   18  Nam   C3   HC    179.974
   5   13   19  Nam   C3   HC     90.000
  17   13   18   HC   C3   HC     90.000
  17   13   19   HC   C3   HC    179.974
  18   13   19   HC   C3   HC     90.000


TORSION ANGLES
  20    2    9    8      0.026
  20    2    9   11    179.974
  21    3   10    7      0.026
  21    3   10   11    179.974
  13    5   12    4      0.026
  13    5   12    6    179.974
  16    5   12    4    179.974
  16    5   12    6      0.026
  12    5   13   17    179.974
  12    5   13   18    180.000
  12    5   13   19      0.026
  16    5   13   17      0.026
  16    5   13   18    180.000
  16    5   13   19    179.974
   8    6    7   10      0.026
   8    6    7   14    179.974
  12    6    7   10    179.974
  12    6    7   14      0.026
   7    6    8    9      0.026
   7    6    8   15    179.974
  12    6    8    9    179.974
  12    6    8   15      0.026
   7    6   12    4      0.026
   7    6   12    5    179.974
   8    6   12    4    179.974
   8    6   12    5      0.026
   6    7   10    3    179.974
   6    7   10   11      0.026
  14    7   10    3      0.026
  14    7   10   11    179.974
   6    8    9    2    179.974
   6    8    9   11      0.026
  15    8    9    2      0.026
  15    8    9   11    179.974
   2    9   11    1      0.026
   2    9   11   10    179.974
   8    9   11    1    179.974
   8    9   11   10      0.026
   3   10   11    1      0.026
   3   10   11    9    179.974
   7   10   11    1    179.974
   7   10   11    9      0.026