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3-(N-methylpentylamino)propionic acid hydrochloride
3-(N-methylpentylamino)propionic acid hydrochloride ID: B184484
CAS:625120-81-2
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C(=O)(CCN(CCCCC)C)O.Cl	
FORMULA: C9H20ClNO2
MASS: 209.7136
EXACT MASS: 209.1182566
INTERATOMIC DISTANCES

              C   1      C   2      O   3      C   4      N   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7504     0.0000 
   O   3    0.7500     1.2993     0.0000 
   C   4    1.3000     0.7504     1.5008     0.0000 
   N   5    1.9776     1.2917     2.2441     0.7432     0.0000 
   O   6    0.7504     1.3000     1.2993     1.9857     2.5917     0.0000 
  Cl   7    3.2894     3.9372     3.4180     4.5877     5.2279     2.6391 
   C   8    2.5917     1.9776     2.6980     1.2917     0.7504     3.2633 
   C   9    2.2441     1.4936     2.6992     1.2951     0.7500     2.6980 
   C  10    3.2633     2.5917     3.4314     1.9776     1.3000     3.8917 
   C  11    4.5530     3.8875     4.6749     3.2591     2.5958     5.1875 
   C  12    3.8875     3.2591     3.9592     2.5875     1.9816     4.5530 
   C  13    5.1875     4.5530     5.2414     3.8875     3.2674     5.8495 
   H  14    2.5329     3.1798     2.6978     3.8302     4.4701     1.8831 

             Cl   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
  Cl   7    0.0000 
   C   8    5.8784     0.0000 
   C   9    5.3062     1.2993     0.0000 
   C  10    6.5273     0.7504     1.5008     0.0000 
   C  11    7.8228     1.9816     2.7020     1.2958     0.0000 
   C  12    7.1736     1.2958     2.2476     0.7468     0.7504     0.0000 
   C  13    8.4732     2.5958     3.4352     1.9816     0.7504     1.3000 
   H  14    0.7583     5.1206     4.5615     5.7694     7.0647     6.4156 

              C  13      H  14
              ----------------------
   C  13    0.0000 
   H  14    7.7151     0.0000 



ATOMIC CHARGES
   C   1    0.3662768618
   C   2    0.1313064695
   O   3   -0.2456015846
   C   4    0.0840332975
   N   5   -0.2710084209
   O   6   -0.2456015846
  Cl   7   -0.1453996612
   C   8    0.0721460946
   C   9    0.0896464550
   C  10    0.0173276051
   C  11    0.0000463039
   C  12    0.0014279117
   C  13    0.0000005908
   H  14    0.1453996612


BOND ANGLES
   2    1    3   C3  Cac O.co2    119.982
   2    1    6   C3  Cac O.co2    120.037
   3    1    6 O.co2  Cac O.co2    119.982
   1    2    4  Cac   C3   C3    120.037
   2    4    5   C3   C3   N3    119.717
   4    5    8   C3   N3   C3    119.717
   4    5    9   C3   N3   C3    120.301
   8    5    9   C3   N3   C3    119.982
   5    8   10   N3   C3   C3    120.037
   8   10   12   C3   C3   C3    119.876
  12   11   13   C3   C3   C3    120.037
  10   12   11   C3   C3   C3    119.876


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