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2-aminoethyl-hydroxy-oxo-phosphonium
2-aminoethyl-hydroxy-oxo-phosphonium ID: AN-35639
CAS:85618-16-2
Supplier:AN PharmaTech Co Ltd

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SMILES:[P+](=O)(O)CCN	14362803
FORMULA: C2H7NO2P+
MASS: 108.0562
EXACT MASS: 108.0214401
TOTAL CHARGE: 1
INTERATOMIC DISTANCES

              P   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   P   1    0.0000 
   O   2    1.0001     0.0000 
   O   3    1.0000     1.7321     0.0000 
   N   4    2.6457     3.4641     2.9999     0.0000 
   C   5    1.0000     1.7321     1.7320     1.7320     0.0000 
   C   6    1.7320     2.6458     2.0000     1.0000     1.0000     0.0000 
   H   7    1.5967     2.1829     2.3450     1.4155     0.6199     1.0812 
   H   8    1.0812     1.4156     2.0295     2.1828     0.6199     1.5967 
   H   9    1.4155     2.4060     1.4332     1.5967     1.0812     0.6199 
   H  10    2.1828     3.1512     2.1943     1.0812     1.5967     0.6199 
   H  11    3.1408     4.0131     3.3533     0.6201     2.2901     1.4158 
   H  12    2.8291     3.5191     3.3532     0.6200     1.8396     1.4158 
   H  13    1.4158     0.6200     1.8397     4.0130     2.2901     3.1408 

              H   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   H   7    0.0000 
   H   8    0.7970     0.0000 
   H   9    1.4514     1.6887     0.0000 
   H  10    1.6887     2.2062     0.7970     0.0000 
   H  11    2.0285     2.7806     1.9203     1.2046     0.0000 
   H  12    1.3414     2.1354     2.0354     1.6620     1.0739     0.0000 
   H  13    2.7806     2.0285     2.8161     3.5955     4.5380     4.1077 

              H  13
              -----------
   H  13    0.0000 



ATOMIC CHARGES
   P   1    0.5718810871
   O   2   -0.1725629650
   O   3   -0.0522241205
   N   4   -0.3265780652
   C   5    0.1772549701
   C   6    0.0368482029
   H   7    0.0814545204
   H   8    0.0814545204
   H   9    0.0460920122
   H  10    0.0460920122
   H  11    0.1183344979
   H  12    0.1183344979
   H  13    0.2736188298


BOND ANGLES
   2    1    3   O3    P   O2    119.998
   2    1    5   O3    P   C3    120.001
   3    1    5   O2    P   C3    120.001
   1    2   13    P   O3   HO    120.000
   6    4   11   C3   N3   HC    120.002
   6    4   12   C3   N3   HC    120.001
  11    4   12   HC   N3   HC    119.997
   1    5    6    P   C3   C3    119.999
   1    5    7    P   C3   HC    160.002
   1    5    8    P   C3   HC     80.000
   6    5    7   C3   C3   HC     80.000
   6    5    8   C3   C3   HC    160.002
   7    5    8   HC   C3   HC     80.002
   4    6    5   N3   C3   C3    119.999
   4    6    9   N3   C3   HC    160.002
   4    6   10   N3   C3   HC     80.000
   5    6    9   C3   C3   HC     80.000
   5    6   10   C3   C3   HC    160.002
   9    6   10   HC   C3   HC     80.002


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