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1-benzhydrylazetidin-3-ol
1-benzhydrylazetidin-3-ol ID: B184427
CAS:18621-17-5
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:N1(C(c2ccccc2)c2ccccc2)CC(C1)O	
FORMULA: C16H17NO
MASS: 239.3123
EXACT MASS: 239.1310142
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.7500     0.0000 
   C   3    0.7572     1.3913     0.0000 
   C   4    0.7484     1.3865     1.0625     0.0000 
   C   5    1.0625     1.8125     0.7484     0.7513     0.0000 
   C   6    1.2993     0.7504     2.0396     1.6630     2.2844     0.0000 
   C   7    1.2993     0.7504     1.6621     2.0324     2.2797     1.3000 
   O   8    1.8125     2.5625     1.3827     1.3875     0.7500     3.0113 
   C   9    1.4936     1.2917     2.2345     1.4949     2.2305     0.7432 
   C  10    1.9845     1.2993     2.6852     2.4115     3.0104     0.7500 
   C  11    1.9845     1.2993     2.4109     2.6797     3.0068     1.5008 
   C  12    1.5008     1.3000     1.4927     2.2310     2.2257     1.9857 
   C  13    2.2441     1.9776     2.9827     2.1811     2.9305     1.2917 
   C  14    2.5965     1.9822     2.8847     3.3260     3.5539     2.2476 
   C  15    2.2512     1.9857     2.1783     2.9792     2.9250     2.6000 
   C  16    2.5914     1.9787     3.3282     2.8812     3.5538     1.2921 
   C  17    2.6995     2.2471     3.4565     2.7912     3.5235     1.4967 
   C  18    2.7052     2.2512     2.7920     3.4533     3.5212     2.7060 

              C   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    3.0059     0.0000 
   C   9    1.9776     2.8753     0.0000 
   C  10    1.5008     3.7465     1.2951     0.0000 
   C  11    0.7500     3.7422     2.2441     1.3000     0.0000 
   C  12    0.7504     2.8678     2.5917     2.2512     1.2993     0.0000 
   C  13    2.5917     3.5281     0.7504     1.4936     2.6980     3.2633 
   C  14    1.2972     4.2604     2.9908     1.9816     0.7468     1.5000 
   C  15    1.3000     3.5189     3.2633     2.7060     1.5008     0.7504 
   C  16    2.2471     4.2614     1.4917     0.7463     1.9842     2.9975 
   C  17    2.7037     4.1699     1.2963     1.3000     2.6000     3.4365 
   C  18    1.5008     4.1655     3.4314     2.6000     1.3000     1.2993 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.4274     0.0000 
   C  15    3.8917     1.3014     0.0000 
   C  16    1.2879     2.5958     3.4365     0.0000 
   C  17    0.7417     3.2684     3.9699     0.7504     0.0000 
   C  18    3.9633     0.7541     0.7500     3.2706     3.9000     0.0000 




ATOMIC CHARGES
   N   1   -0.2623856307
   C   2    0.1031158300
   C   3    0.1073229308
   C   4    0.1073229308
   C   5    0.1837365272
   C   6   -0.0036290409
   C   7   -0.0036290409
   O   8   -0.2201518348
   C   9   -0.0026471352
   C  10   -0.0026471352
   C  11   -0.0026471352
   C  12   -0.0026471352
   C  13   -0.0002691978
   C  14   -0.0002691978
   C  15   -0.0002691978
   C  16   -0.0002691978
   C  17   -0.0000186698
   C  18   -0.0000186698


BOND ANGLES
   2    1    3   C3   N3   C3    134.775
   2    1    4   C3   N3   C3    135.449
   3    1    4   C3   N3   C3     89.775
   1    2    6   N3   C3  Car    119.982
   1    2    7   N3   C3  Car    119.982
   6    2    7  Car   C3  Car    120.037
   1    3    5   N3   C3   C3     89.775
   1    4    5   N3   C3   C3     90.228
   4    5    8   C3   C3   O3    135.100
   3    5    4   C3   C3   C3     90.221
   3    5    8   C3   C3   O3    134.679
   2    6    9   C3  Car  Car    119.717
   2    6   10   C3  Car  Car    119.982
   9    6   10  Car  Car  Car    120.301
   2    7   11   C3  Car  Car    119.982
   2    7   12   C3  Car  Car    120.037
  11    7   12  Car  Car  Car    119.982
   6    9   13  Car  Car  Car    119.717
   6   10   16  Car  Car  Car    119.430
   7   11   14  Car  Car  Car    120.143
   7   12   15  Car  Car  Car    120.037
   9   13   17  Car  Car  Car    120.623
  11   14   18  Car  Car  Car    120.035
  12   15   18  Car  Car  Car    119.982
  10   16   17  Car  Car  Car    120.589
  13   17   16  Car  Car  Car    119.340
  14   18   15  Car  Car  Car    119.822


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