Sign In Join Free

Products Information

D-2-Phenylglycine
D-2-Phenylglycine ID: API-42721
CAS:875-74-1
Supplier:APIchem

Get a quote


SMILES:OC(=O)C(N)c1ccccc1	ChemMol.com
FORMULA: C8H9NO2
MASS: 151.1626
EXACT MASS: 151.0633285
INTERATOMIC DISTANCES

              O   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   N   3    2.0000     2.6458     0.0000 
   C   4    1.7320     1.7320     1.0001     0.0000 
   C   5    2.6457     2.0000     1.7321     1.0000     0.0000 
   C   6    3.4641     3.0000     2.0000     1.7321     1.0001     0.0000 
   C   7    3.0000     1.7320     2.6458     1.7320     1.0000     1.7321 
   C   8    1.0000     1.0000     1.7321     1.0000     1.7320     2.6458 
   C   9    4.3589     3.6056     3.0000     2.6458     1.7321     1.0000 
   C  10    4.0000     2.6457     3.4641     2.6457     1.7320     2.0000 
   C  11    4.5826     3.4641     3.6056     3.0000     2.0000     1.7321 
   H  12    1.2346     1.8396     0.8744     0.6200     1.6200     2.2901 
   H  13    3.5192     3.3533     1.7732     1.8397     1.4158     0.6200 
   H  14    2.7431     1.2347     2.8292     1.8396     1.4157     2.2901 
   H  15    4.8708     4.2100     3.3533     3.1408     2.2901     1.4158 
   H  16    4.3433     2.8292     4.0130     3.1407     2.2900     2.6200 
   H  17    1.7733     2.8292     0.6200     1.4158     2.2901     2.6200 
   H  18    2.6200     3.1408     0.6200     1.4158     1.8397     1.7732 
   H  19    5.1927     4.0130     4.2101     3.6200     2.6200     2.2901 
   H  20    0.6200     1.8397     2.6200     2.2900     3.1407     4.0130 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    2.0000     3.4641     0.0000 
   C  10    1.0000     3.0000     1.7321     0.0000 
   C  11    1.7320     3.6055     1.0001     1.0000     0.0000 
   H  12    2.2901     0.8743     3.2380     3.2380     3.6200     0.0000 
   H  13    2.2901     2.8292     1.4158     2.6200     2.2901     2.2901 
   H  14    0.6200     1.7732     2.6200     1.4158     2.2900     2.2900 
   H  15    2.6200     4.0130     0.6200     2.2901     1.4158     3.7058 
   H  16    1.4158     3.3533     2.2901     0.6200     1.4157     3.7058 
   H  17    3.1408     1.8397     3.6200     4.0131     4.2101     1.0001 
   H  18    2.8292     2.2901     2.7431     3.5192     3.4849     1.4674 
   H  19    2.2901     4.2100     1.4158     1.4158     0.6200     4.2400 
   H  20    3.3533     1.4158     4.8708     4.3433     5.0104     1.8396 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.8059     0.0000 
   H  15    1.6200     3.2400     0.0000 
   H  16    3.2400     1.6200     2.8059     0.0000 
   H  17    2.3716     3.2380     3.9665     4.5380     0.0000 
   H  18    1.3800     3.1269     3.0000     4.1077     1.0739     0.0000 
   H  19    2.8059     2.8059     1.6200     1.6199     4.8185     4.0601 
   H  20    4.1077     3.0000     5.4053     4.6200     2.3716     3.2400 

              H  19      H  20
              ----------------------
   H  19    0.0000 
   H  20    5.6083     0.0000 



ATOMIC CHARGES
   O   1   -0.4792976267
   O   2   -0.2488663503
   N   3   -0.3147652900
   C   4    0.1288070950
   C   5   -0.0199754737
   C   6   -0.0565585729
   C   7   -0.0565585729
   C   8    0.3262608915
   C   9   -0.0614393586
   C  10   -0.0614393586
   C  11   -0.0617401841
   H  12    0.0624716075
   H  13    0.0620912701
   H  14    0.0620912701
   H  15    0.0617671989
   H  16    0.0617671989
   H  17    0.1192560682
   H  18    0.1192560682
   H  19    0.0617583614
   H  20    0.2951137580


BOND ANGLES
   8    1   20   C2   O3   HO    120.002
   4    3   17   C3   N3   HC    119.998
   4    3   18   C3   N3   HC    120.000
  17    3   18   HC   N3   HC    120.002
   3    4    5   N3   C3  Car    119.998
   3    4    8   N3   C3   C2    120.001
   3    4   12   N3   C3   HC     60.002
   5    4    8  Car   C3   C2    120.001
   5    4   12  Car   C3   HC    179.974
   8    4   12   C2   C3   HC     59.999
   4    5    6   C3  Car  Car    119.998
   4    5    7   C3  Car  Car    120.001
   6    5    7  Car  Car  Car    120.001
   5    6    9  Car  Car  Car    119.998
   5    6   13  Car  Car   HC    120.000
   9    6   13  Car  Car   HC    120.002
   5    7   10  Car  Car  Car    120.001
   5    7   14  Car  Car   HC    119.998
  10    7   14  Car  Car   HC    120.002
   1    8    2   O3   C2   O2    120.001
   1    8    4   O3   C2   C3    120.001
   2    8    4   O2   C2   C3    119.999
   6    9   11  Car  Car  Car    119.998
   6    9   15  Car  Car   HC    120.002
  11    9   15  Car  Car   HC    120.000
   7   10   11  Car  Car  Car    120.001
   7   10   16  Car  Car   HC    120.002
  11   10   16  Car  Car   HC    119.998
   9   11   10  Car  Car  Car    120.001
   9   11   19  Car  Car   HC    119.998
  10   11   19  Car  Car   HC    120.001


TORSION ANGLES
  20    1    8    2      0.026
  20    1    8    4    179.974
  17    3    4    5    179.974
  17    3    4    8      0.026
  17    3    4   12      0.026
  18    3    4    5      0.026
  18    3    4    8    179.974
  18    3    4   12    179.974
   3    4    5    6      0.026
   3    4    5    7    179.974
   8    4    5    6    179.974
   8    4    5    7      0.026
  12    4    5    6    180.000
  12    4    5    7    180.000
   3    4    8    1      0.026
   3    4    8    2    179.974
   5    4    8    1    179.974
   5    4    8    2      0.026
  12    4    8    1      0.026
  12    4    8    2    179.974
   4    5    6    9    179.974
   4    5    6   13      0.026
   7    5    6    9      0.026
   7    5    6   13    179.974
   4    5    7   10    179.974
   4    5    7   14      0.026
   6    5    7   10      0.026
   6    5    7   14    179.974
   5    6    9   11      0.026
   5    6    9   15    179.974
  13    6    9   11    179.974
  13    6    9   15      0.026
   5    7   10   11      0.026
   5    7   10   16    179.974
  14    7   10   11    179.974
  14    7   10   16      0.026
   6    9   11   10      0.026
   6    9   11   19    179.974
  15    9   11   10    179.974
  15    9   11   19      0.026
   7   10   11    9      0.026
   7   10   11   19    179.974
  16   10   11    9    179.974
  16   10   11   19      0.026


CHIRAL ATOMS
  16   10   11   19      0.026