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2-(6-fluoro-1-oxoisoindolin-2-yl)acetic acid
2-(6-fluoro-1-oxoisoindolin-2-yl)acetic acid
ID: BP-11586
Supplier:BroadPharm

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SMILES:c1(ccc2c(c1)C(=O)N(C2)CC(=O)O)F	
FORMULA: C10H8FNO3
MASS: 209.1738
EXACT MASS: 209.0488213
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    1.0393     0.6001     0.0000 
   C   4    1.2001     1.0393     0.6000     0.0000 
   C   5    1.0393     1.2001     1.0392     0.6000     0.0000 
   C   6    0.6001     1.0393     1.2000     1.0392     0.6000     0.0000 
   C   7    1.7913     1.6205     1.0962     0.6000     0.9708     1.5384 
   N   8    1.9854     1.9854     1.5627     0.9708     0.9708     1.5627 
   C   9    1.6205     1.7913     1.5384     0.9708     0.6000     1.0962 
   C  10    2.5780     2.5780     2.1272     1.5505     1.5505     2.1272 
   O  11    1.9467     2.2482     2.0885     1.5506     1.0674     1.3535 
   F  12    0.5979     1.0375     1.5856     1.7980     1.5855     1.0375 
   C  13    2.8709     2.9771     2.5959     1.9983     1.8363     2.3443 
   O  14    3.1757     3.1757     2.7091     2.1433     2.1433     2.7091 
   O  15    2.2751     2.4078     2.0723     1.4732     1.2446     1.7469 

              C   7      N   8      C   9      C  10      O  11      F  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    0.6000     0.0000 
   C   9    0.9708     0.6000     0.0000 
   C  10    1.0674     0.5979     1.0674     0.0000 
   O  11    1.5506     1.0674     0.5980     1.3029     0.0000 
   F  12    2.3881     2.5517     2.1307     3.1360     2.3569     0.0000 
   C  13    1.6049     1.0383     1.2531     0.5995     1.1950     3.3814 
   O  14    1.6258     1.1989     1.6258     0.6010     1.7261     3.7277 
   O  15    1.1980     0.5995     0.6556     0.5963     0.7131     2.7837 

              C  13      O  14      O  15
              ---------------------------------
   C  13    0.0000 
   O  14    0.5979     0.0000 
   O  15    0.5979     1.0356     0.0000 



ATOMIC CHARGES
   C   1    0.1402705355
   C   2    0.0293721638
   C   3   -0.0001630071
   C   4    0.0022087550
   C   5    0.0534778906
   C   6    0.0338867437
   C   7    0.1211214852
   N   8   -0.2618497853
   C   9    0.2494893823
   C  10    0.2089699997
   O  11   -0.2698960354
   F  12   -0.2041701599
   C  13    0.3847525527
   O  14   -0.2437352604
   O  15   -0.2437352604


BOND ANGLES
   2    1   12  Car  Car    F    120.004
   6    1   12  Car  Car    F    120.000
   2    1    6  Car  Car  Car    119.996
   1    2    3  Car  Car  Car    119.996
   2    3    4  Car  Car  Car    120.003
   3    4    7  Car  Car   C3    131.999
   5    4    7  Car  Car   C3    108.000
   3    4    5  Car  Car  Car    120.001
   4    5    9  Car  Car   C2    108.000
   6    5    9  Car  Car   C2    131.999
   4    5    6  Car  Car  Car    120.001
   1    6    5  Car  Car  Car    120.003
   4    7    8  Car   C3  Nam    108.003
   7    8    9   C3  Nam   C2    107.994
   7    8   10   C3  Nam   C3    126.003
   9    8   10   C2  Nam   C3    126.003
   5    9    8  Car   C2  Nam    108.003
   8    9   11  Nam   C2   O2    125.996
   5    9   11  Car   C2   O2    126.002
   8   10   13  Nam   C3  Cac    120.261
  10   13   14   C3  Cac O.co2     60.256
  10   13   15   C3  Cac O.co2     59.739
  14   13   15 O.co2  Cac O.co2    119.996


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