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ethyl N-(3-hydroxypropyl)-b-alaninate

ethyl N-(3-hydroxypropyl)-b-alaninate ID: BBC/513
CAS:10494-80-1
Supplier:Aronis

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SMILES:C(CCNCCC(=O)OCC)O	
FORMULA: C8H17NO3
MASS: 175.2255
EXACT MASS: 175.1208434
INTERATOMIC DISTANCES

              C   1      C   2      C   3      O   4      N   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8197     0.0000 
   C   3    1.4170     0.8171     0.0000 
   O   4    0.8135     1.4132     1.6318     0.0000 
   N   5    2.1741     1.4246     0.8278     2.4596     0.0000 
   C   6    2.8354     2.1636     1.4184     2.9489     0.8108     0.0000 
   C   7    3.5802     2.8454     2.1794     3.7613     1.4208     0.8314 
   C   8    4.2563     3.5684     2.8393     4.3334     2.1590     1.4208 
   O   9    4.9921     4.2640     3.5823     5.1236     2.8395     2.1794 
   O  10    4.3305     3.7470     2.9498     4.2532     2.4444     1.6336 
   C  11    5.6767     4.9821     4.2597     5.7349     3.5640     2.8413 
   C  12    6.4089     5.6845     4.9960     6.5119     4.2599     3.5843 

              C   7      C   8      O   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8108     0.0000 
   O   9    1.4186     0.8276     0.0000 
   O  10    1.4093     0.8153     1.4221     0.0000 
   C  11    2.1592     1.4204     0.8120     1.6409     0.0000 
   C  12    2.8391     2.1785     1.4204     2.4685     0.8277     0.0000 




ATOMIC CHARGES
   C   1    0.1835889326
   C   2    0.0543278042
   C   3    0.0914108578
   O   4   -0.2203748008
   N   5   -0.2173744440
   C   6    0.1003592933
   C   7    0.1282896735
   C   8    0.3184587875
   O   9   -0.4484592855
   O  10   -0.2500527110
   C  11    0.2085556660
   C  12    0.0512702263


BOND ANGLES
   2    1    4   C3   C3   O3    119.821
   1    2    3   C3   C3   C3    119.918
   2    3    5   C3   C3   N3    120.001
   3    5    6   C3   N3   C3    119.905
   5    6    7   N3   C3   C3    119.805
   6    7    8   C3   C3   C2    119.805
   7    8    9   C3   C2   O3    119.953
   7    8   10   C3   C2   O2    120.143
   9    8   10   O3   C2   O2    119.904
   8    9   11   C2   O3   C3    120.063
   9   11   12   O3   C3   C3    120.057


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