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7-Amino-heptanoic acid ethyl ester HCl
7-Amino-heptanoic acid ethyl ester HCl ID: API-9396
CAS:29840-65-1
Supplier:APIchem

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SMILES:C(=O)(OCC)CCCCCCN.Cl	ChemMol.com
FORMULA: C9H20ClNO2
MASS: 209.7136
EXACT MASS: 209.1182566
INTERATOMIC DISTANCES

              C   1      O   2      O   3     Cl   4      N   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   O   2    0.7500     0.0000 
   O   3    0.7504     1.2951     0.0000 
  Cl   4    2.2324     2.0260     2.9816     0.0000 
   N   5    4.5513     4.6780     5.1875     2.8647     0.0000 
   C   6    0.7391     1.2921     1.2917     1.9180     3.8958     0.0000 
   C   7    3.8875     3.9650     4.5540     2.1188     0.7463     3.2679 
   C   8    1.2958     1.4921     0.7447     3.4446     5.8438     1.9711 
   C   9    1.2917     1.4967     1.9792     1.2076     3.2660     0.7504 
   C  10    3.2619     3.4351     3.8917     1.8283     1.2958     2.6000 
   C  11    2.5917     2.7037     3.2643     1.1383     1.9793     1.9857 
   C  12    1.9760     2.2471     2.5917     1.3514     2.5958     1.3000 
   C  13    1.9824     2.2425     1.2958     4.1784     6.4833     2.5875 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    5.1833     0.0000 
   C   9    2.5958     2.5875     0.0000 
   C  10    0.7468     4.5516     1.9849     0.0000 
   C  11    1.2958     3.8875     1.3000     0.7483     0.0000 
   C  12    1.9824     3.2577     0.7504     1.3000     0.7504     0.0000 
   C  13    5.8464     0.7504     3.2606     5.1875     4.5540     3.8875 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   C   1    0.3169711930
   O   2   -0.2501053007
   O   3   -0.4484918447
  Cl   4    0.0000000000
   N   5   -0.1313873341
   C   6    0.1095665993
   C   7    0.1093064443
   C   8    0.2085550631
   C   9    0.0116501876
   C  10    0.0205012105
   C  11    0.0015451541
   C  12    0.0006184040
   C  13    0.0512702237


BOND ANGLES
   2    1    3   O2   C2   O3    119.348
   2    1    6   O2   C2   C3    120.380
   3    1    6   O3   C2   C3    120.273
   1    3    8   C2   O3   C3    120.155
   1    6    9   C2   C3   C3    120.273
   5    7   10   N3   C3   C3    120.428
   3    8   13   O3   C3   C3    120.155
   6    9   12   C3   C3   C3    120.037
   7   10   11   C3   C3   C3    120.154
  10   11   12   C3   C3   C3    120.315
   9   12   11   C3   C3   C3    120.037


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