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4-amino-3-phenylbutanoic acid hydrochloride

4-amino-3-phenylbutanoic acid hydrochloride ID: BBC/470
CAS:1078-21-3
Supplier:Aronis

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SMILES:C(=O)(CC(c1ccccc1)CN)O.Cl	
FORMULA: C10H14ClNO2
MASS: 215.6767
EXACT MASS: 215.0713064
INTERATOMIC DISTANCES

              C   1      C   2      C   3      O   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.3249     0.0000 
   C   3    2.3009     1.3288     0.0000 
   O   4    1.3255     2.2983     2.6619     0.0000 
   C   5    3.5125     2.3030     1.3228     3.9847     0.0000 
   O   6    1.3317     2.2991     3.5162     2.3000     4.6021     0.0000 
  Cl   7    4.3358     4.5242     3.7429     3.2666     4.5713     5.5345 
   N   8    3.9896     3.5208     2.3092     3.5237     2.6557     5.3213 
   C   9    2.6548     2.3010     1.3335     2.3031     2.2982     3.9866 
   C  10    4.6040     3.5199     2.3031     4.7960     1.3288     5.7946 
   C  11    3.9828     2.6578     2.2954     4.7890     1.3325     4.7876 
   C  12    5.3156     3.9907     3.5131     6.0913     2.3071     6.0899 
   C  13    5.7973     4.6119     3.5207     6.0983     2.3089     6.9110 
   C  14    6.0900     4.7959     3.9847     6.6466     2.6619     7.0332 

             Cl   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
  Cl   7    0.0000 
   N   8    2.1467     0.0000 
   C   9    2.4100     1.3347     0.0000 
   C  10    4.4450     2.3042     2.6619     0.0000 
   C  11    5.8640     3.9882     3.5149     2.3022     0.0000 
   C  12    6.8320     4.7934     4.6053     2.6568     1.3329     0.0000 
   C  13    5.6627     3.5212     3.9948     1.3329     2.6635     2.3021 
   C  14    6.7416     4.6024     4.7927     2.2983     2.3071     1.3318 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    1.3233     0.0000 



ATOMIC CHARGES
   C   1    0.3652401467
   C   2    0.1198743176
   C   3    0.0526171946
   O   4   -0.2456412594
   C   5   -0.0204964484
   O   6   -0.2456412594
  Cl   7    0.0000000000
   N   8   -0.1310159657
   C   9    0.1141625706
   C  10   -0.0042176925
   C  11   -0.0042176925
   C  12   -0.0003219462
   C  13   -0.0003219462
   C  14   -0.0000200191


BOND ANGLES
   2    1    4   C3  Cac O.co2    120.254
   2    1    6   C3  Cac O.co2    119.857
   4    1    6 O.co2  Cac O.co2    119.889
   1    2    3  Cac   C3   C3    120.237
   2    3    5   C3   C3  Car    120.584
   2    3    9   C3   C3   C3    119.607
   5    3    9  Car   C3   C3    119.809
   3    5   10   C3  Car  Car    120.587
   3    5   11   C3  Car  Car    119.638
  10    5   11  Car  Car  Car    119.775
   3    9    8   C3   C3   N3    119.861
   5   10   13  Car  Car  Car    120.323
   5   11   12  Car  Car  Car    119.898
  11   12   14  Car  Car  Car    119.948
  10   13   14  Car  Car  Car    119.824
  12   14   13  Car  Car  Car    120.232


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


CHIRAL ATOMS
  13   14   12   11      0.026