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3-aminocyclobutanecarboxylic acid
3-aminocyclobutanecarboxylic acid
ID: BP-12061
CAS:160191-58-2
Supplier:BroadPharm

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SMILES:C1(C(=O)O)CC(C1)N	
FORMULA: C5H9NO2
MASS: 115.1305
EXACT MASS: 115.0633285
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    0.5981     1.1080     0.0000 
   C   4    0.6010     1.1096     0.8458     0.0000 
   O   5    1.0429     0.5981     1.6275     1.3362     0.0000 
   C   6    0.8500     1.4500     0.5981     0.6010     1.8315     0.0000 
   O   7    1.0470     0.6052     1.3370     1.6347     1.0333     1.8338 
   N   8    1.4667     2.0667     1.1235     1.1251     2.4297     0.6167 

              O   7      N   8
              ----------------------
   O   7    0.0000 
   N   8    2.4314     0.0000 



ATOMIC CHARGES
   C   1    0.1062762625
   C   2    0.3644068601
   C   3    0.0303089749
   C   4    0.0303089749
   O   5   -0.2456674922
   C   6    0.0929216353
   O   7   -0.2456674922
   N   8   -0.1328877233


BOND ANGLES
   2    1    3  Cac   C3   C3    135.285
   2    1    4  Cac   C3   C3    135.000
   3    1    4   C3   C3   C3     89.715
   1    2    5   C3  Cac O.co2    121.029
   1    2    7   C3  Cac O.co2    120.624
   5    2    7 O.co2  Cac O.co2    118.346
   1    3    6   C3   C3   C3     90.569
   1    4    6   C3   C3   C3     90.000
   4    6    8   C3   C3   N3    135.000
   3    6    4   C3   C3   C3     89.715
   3    6    8   C3   C3   N3    135.285


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


CHIRAL ATOMS
   8    6    3    1    179.974
   8    6    3    1    179.974