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N3-(2-phenylethyl)-b-alaninamide

N3-(2-phenylethyl)-b-alaninamide ID: BBC/385
CAS:4091-84-3
Supplier:Aronis

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SMILES:C(=O)(CCNCCc1ccccc1)N	
FORMULA: C11H16N2O
MASS: 192.2575
EXACT MASS: 192.1262631
INTERATOMIC DISTANCES

              C   1      C   2      O   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.3235     0.0000 
   O   3    1.3334     2.3014     0.0000 
   N   4    1.3313     2.2958     2.3107     0.0000 
   N   5    3.5155     2.3083     3.9851     4.6041     0.0000 
   C   6    2.2958     1.3314     2.6507     3.5121     1.3344     0.0000 
   C   7    6.9001     5.7956     7.0222     8.0804     3.5130     4.6042 
   C   8    4.5916     3.5129     4.7755     5.7831     1.3227     2.2958 
   C   9    5.7857     4.6042     6.0797     6.9001     2.2959     3.5148 
   C  10    7.0341     6.1015     6.9001     8.3038     3.9947     4.8004 
   C  11    8.0749     6.9043     8.2868     9.2001     4.5959     5.7899 
   C  12    8.3018     7.4103     8.0800     9.5880     5.3219     6.0987 
   C  13    9.1958     8.0797     9.2878    10.3695     5.7822     6.9000 
   C  14    9.2968     8.3018     9.1959    10.5445     6.0869     7.0324 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.3084     0.0000 
   C   9    1.3313     1.3345     0.0000 
   C  10    1.3375     2.6721     2.3143     0.0000 
   C  11    1.3272     3.5197     2.3000     2.3071     0.0000 
   C  12    2.3071     3.9992     3.5247     1.3272     2.6625     0.0000 
   C  13    2.2958     4.6042     3.5105     2.6570     1.3235     2.3050 
   C  14    2.6570     4.7969     3.9883     2.2958     2.3050     1.3235 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    1.3375     0.0000 



ATOMIC CHARGES
   C   1    0.2621944556
   C   2    0.1072711475
   O   3   -0.2716023702
   N   4   -0.0877471275
   N   5   -0.2171762783
   C   6    0.0983870102
   C   7   -0.0207404956
   C   8    0.0933783232
   C   9    0.0451407764
   C  10   -0.0042207527
   C  11   -0.0042207527
   C  12   -0.0003219584
   C  13   -0.0003219584
   C  14   -0.0000200191


BOND ANGLES
   2    1    3   C3   C2   O2    120.036
   2    1    4   C3   C2  Nam    119.708
   3    1    4   O2   C2  Nam    120.255
   1    2    6   C2   C3   C3    119.705
   6    5    8   C3   N3   C3    119.547
   2    6    5   C3   C3   N3    119.973
   9    7   10   C3  Car  Car    120.255
   9    7   11   C3  Car  Car    119.799
  10    7   11  Car  Car  Car    119.946
   5    8    9   N3   C3   C3    119.549
   7    9    8  Car   C3   C3    119.979
   7   10   12  Car  Car  Car    119.946
   7   11   13  Car  Car  Car    120.018
  10   12   14  Car  Car  Car    120.018
  11   13   14  Car  Car  Car    120.036
  12   14   13  Car  Car  Car    120.036


TORSION ANGLES
   6    2    1    3      0.026
   6    2    1    4    179.974
   8    5    6    2    179.974
   5    6    2    1    179.974
  10    7    9    8      0.026
  11    7    9    8    179.974
   9    8    5    6    179.974
   7    9    8    5    179.974
  12   10    7    9    179.974
  12   10    7   11      0.026
  13   11    7    9    179.974
  13   11    7   10      0.026
  14   12   10    7      0.026
  14   13   11    7      0.026
  12   14   13   11      0.026
  13   14   12   10      0.026