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1-(5-chloro-6-methylbenzo[d]oxazol-2-yl)azetidine-3-carboxylic acid
1-(5-chloro-6-methylbenzo[d]oxazol-2-yl)azetidine-3-carboxylic acid
ID: BP-11931
Supplier:BroadPharm

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SMILES:c1(c(cc2c(c1)nc(o2)N1CC(C1)C(=O)O)C)Cl	
FORMULA: C12H11ClN2O3
MASS: 266.6803
EXACT MASS: 266.0458199
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6001     0.0000 
   C   3    1.0393     0.6000     0.0000 
   C   4    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0393     0.6001     0.0000 
   C   6    0.5999     1.0392     1.2000     1.0392     0.5999     0.0000 
   O   7    1.7912     1.6204     1.0962     0.6000     0.9709     1.5384 
   C   8    1.9853     1.9853     1.5627     0.9708     0.9708     1.5627 
   N   9    1.6204     1.7912     1.5385     0.9709     0.6000     1.0962 
   N  10    2.5779     2.5779     2.1272     1.5505     1.5505     2.1272 
   C  11    3.0713     2.9873     2.4714     1.9495     2.0760     2.6694 
   C  12    3.4221     3.4221     2.9509     2.3886     2.3886     2.9509 
   C  13    2.9873     3.0713     2.6694     2.0760     1.9495     2.4714 
  Cl  14    0.5980     1.0375     1.5856     1.7980     1.5855     1.0375 
   C  15    1.0375     0.5980     1.0375     1.5855     1.7980     1.5855 
   C  16    4.0181     4.0181     3.5385     2.9828     2.9828     3.5385 
   O  17    4.3113     4.3828     3.9478     3.3674     3.2739     3.7871 
   O  18    4.3828     4.3113     3.7871     3.2739     3.3674     3.9478 

              O   7      C   8      N   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    0.6000     0.0000 
   N   9    0.9709     0.6001     0.0000 
   N  10    1.0674     0.5979     1.0674     0.0000 
   C  11    1.3763     1.1067     1.6486     0.6000     0.0000 
   C  12    1.8634     1.4464     1.8635     0.8485     0.5999     0.0000 
   C  13    1.6486     1.1068     1.3763     0.6001     0.8485     0.6000 
  Cl  14    2.3881     2.5517     2.1307     3.1360     3.6490     3.9722 
   C  15    2.1307     2.5517     2.3881     3.1360     3.5070     3.9722 
   C  16    2.4458     2.0444     2.4458     1.4465     1.1067     0.5980 
   O  17    2.8766     2.3998     2.6962     1.8206     1.6226     1.0357 
   O  18    2.6962     2.3998     2.8766     1.8206     1.3244     1.0356 

              C  13     Cl  14      C  15      C  16      O  17      O  18
              ------------------------------------------------------------------
   C  13    0.0000 
  Cl  14    3.5070     0.0000 
   C  15    3.6490     1.1979     0.0000 
   C  16    1.1068     4.5643     4.5643     0.0000 
   O  17    1.3244     4.8244     4.9513     0.5980     0.0000 
   O  18    1.6226     4.9513     4.8244     0.5979     1.0357     0.0000 




ATOMIC CHARGES
   C   1    0.0554023370
   C   2   -0.0081395169
   C   3    0.0357477357
   C   4    0.1657520243
   C   5    0.1209888327
   C   6    0.0334253955
   O   7   -0.4237330535
   C   8    0.2923935822
   N   9   -0.1945943968
   N  10   -0.2623953135
   C  11    0.1080624804
   C  12    0.1429291847
   C  13    0.1080624804
  Cl  14   -0.0825198945
   C  15    0.0320159957
   C  16    0.3676863680
   O  17   -0.2455421207
   O  18   -0.2455421207


BOND ANGLES
   6    1   14  Car  Car   Cl    120.017
   2    1    6  Car  Car  Car    119.992
   2    1   14  Car  Car   Cl    119.991
   1    2   15  Car  Car   C3    119.991
   3    2   15  Car  Car   C3    120.008
   1    2    3  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    119.999
   3    4    7  Car  Car   O2    131.999
   5    4    7  Car  Car   O2    108.000
   3    4    5  Car  Car  Car    120.001
   6    5    9  Car  Car  Nar    132.007
   4    5    6  Car  Car  Car    119.992
   4    5    9  Car  Car  Nar    108.000
   1    6    5  Car  Car  Car    120.015
   4    7    8  Car   O2  Car    108.003
   7    8    9   O2  Car  Nar    108.000
   7    8   10   O2  Car  Npl    126.003
   9    8   10  Nar  Car  Npl    125.997
   5    9    8  Car  Nar  Car    107.997
   8   10   11  Car  Npl   C3    135.007
   8   10   13  Car  Npl   C3    135.000
  11   10   13   C3  Npl   C3     89.993
  10   11   12  Npl   C3   C3     90.007
  11   12   13   C3   C3   C3     90.007
  11   12   16   C3   C3  Cac    135.000
  13   12   16   C3   C3  Cac    134.993
  10   13   12  Npl   C3   C3     89.993
  12   16   17   C3  Cac O.co2    119.991
  12   16   18   C3  Cac O.co2    119.996
  17   16   18 O.co2  Cac O.co2    120.013


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