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N-METHYLMALEAMIC ACID
N-METHYLMALEAMIC ACID
ID: BP-11862
CAS:6936-48-7
Supplier:BroadPharm

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SMILES:C(=O)(/C=C\C(=O)O)NC	
FORMULA: C5H7NO3
MASS: 129.1140
EXACT MASS: 129.0425931
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      O   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    2.7760     0.0000 
   C   3    1.5553     2.3996     0.0000 
   C   4    2.7018     1.4070     1.5597     0.0000 
   O   5    1.1460     2.5254     2.4044     3.0288     0.0000 
   O   6    2.3127     1.3783     2.7713     2.5078     1.5368     0.0000 
   N   7    1.5638     4.3398     2.7095     4.1353     2.2877     3.7500 
   O   8    3.9503     1.2738     3.6680     2.4793     3.4607     1.9777 
   C   9    2.7201     5.3071     4.1452     5.4218     2.8466     4.3671 

              N   7      O   8      C   9
              ---------------------------------
   N   7    0.0000 
   O   8    5.5010     0.0000 
   C   9    1.5715     6.3070     0.0000 



ATOMIC CHARGES
   C   1    0.2651929786
   C   2    0.3881111937
   C   3    0.0662414199
   C   4    0.0908398769
   O   5   -0.2683632389
   O   6   -0.2405470506
   N   7   -0.1997655033
   O   8   -0.2405470506
   C   9    0.1388373742


BOND ANGLES
   3    1    5   C2   C2   O2    125.087
   3    1    7   C2   C2  Nam    120.614
   5    1    7   O2   C2  Nam    114.298
   4    2    6   C2  Cac O.co2    128.410
   4    2    8   C2  Cac O.co2    135.234
   6    2    8 O.co2  Cac O.co2     96.356
   1    3    4   C2   C2   C2    120.305
   2    4    3  Cac   C2   C2    107.859
   1    7    9   C2  Nam   C3    120.354


TORSION ANGLES
   6    2    4    3      0.026
   8    2    4    3    179.974
   4    3    1    5      0.026
   4    3    1    7    179.974
   2    4    3    1      0.026
   9    7    1    3    179.974
   9    7    1    5      0.026