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3-oxocyclobutanecarboxylic acid
3-oxocyclobutanecarboxylic acid
ID: BP-11703
CAS:23761-23-1
Supplier:BroadPharm

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SMILES:C1(C(=O)O)CC(=O)C1	
FORMULA: C5H6O3
MASS: 114.0993
EXACT MASS: 114.0316941
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.5981     0.0000 
   C   3    0.8485     1.4466     0.0000 
   C   4    0.6000     1.1057     0.6000     0.0000 
   C   5    0.6000     1.1080     0.6000     0.8485     0.0000 
   O   6    1.0349     0.5953     1.8196     1.3233     1.6221     0.0000 
   O   7    1.4437     2.0418     0.5952     1.1042     1.1042     2.3961 
   O   8    1.0360     0.5994     1.8216     1.6228     1.3260     1.0342 

              O   7      O   8
              ----------------------
   O   7    0.0000 
   O   8    2.3984     0.0000 



ATOMIC CHARGES
   C   1    0.1179991388
   C   2    0.3651736258
   C   3    0.1517841102
   C   4    0.0761796258
   C   5    0.0761796258
   O   6   -0.2456422289
   O   7   -0.2960316684
   O   8   -0.2456422289


BOND ANGLES
   2    1    4  Cac   C3   C3    134.715
   2    1    5  Cac   C3   C3    135.285
   4    1    5   C3   C3   C3     90.000
   1    2    6   C3  Cac O.co2    120.272
   1    2    8   C3  Cac O.co2    119.807
   6    2    8 O.co2  Cac O.co2    119.920
   4    3    7   C3   C2   O2    134.993
   4    3    5   C3   C2   C3     90.000
   5    3    7   C3   C2   O2    135.007
   1    4    3   C3   C3   C2     90.000
   1    5    3   C3   C3   C2     90.000


TORSION ANGLES
   6    2    1    4      0.026
   6    2    1    5    179.974
   8    2    1    4    179.974
   8    2    1    5      0.026
   7    3    4    1    179.974
   5    3    4    1      0.026
   3    4    1    2    179.974
   3    4    1    5      0.026
   3    5    1    2    179.974
   3    5    1    4      0.026
   1    5    3    4      0.026
   1    5    3    7    179.974