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3-(CYCLOPENTYLAMINOCARBONYL)BENZENEBORONIC ACID
3-(CYCLOPENTYLAMINOCARBONYL)BENZENEBORONIC ACID
ID: BP-12109
CAS:850567-24-7
Supplier:BroadPharm

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SMILES:C(=O)(NC1CCCC1)c1cc(B(O)O)ccc1	
FORMULA: C12H16BNO3
MASS: 233.0713
EXACT MASS: 233.1223238
INTERATOMIC DISTANCES

              C   1      B   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   B   2    5.7003     0.0000 
   N   3    1.6270     7.1548     0.0000 
   C   4    1.6162     4.3319     2.8419     0.0000 
   C   5    4.3400     1.6233     5.6792     2.8380     0.0000 
   C   6    2.8250     2.8757     4.3165     1.5942     1.6533     0.0000 
   O   7    1.6083     5.9398     2.7941     2.7661     4.9040     3.2507 
   O   8    7.2142     1.6670     8.5794     5.7384     2.9004     4.4224 
   O   9    5.9363     1.7208     7.5293     4.9128     2.8622     3.3190 
   C  10    2.8121     7.4999     1.6292     3.2944     5.9037     4.8880 
   C  11    2.8343     4.8965     3.2860     1.6875     3.2740     2.8218 
   C  12    4.9164     2.7869     5.9140     3.3014     1.6333     2.8406 
   C  13    4.3283     4.3143     4.9131     2.8799     2.8514     3.2792 
   C  14    4.3703     9.0681     2.9255     4.9262     7.4555     6.5174 
   C  15    3.3140     6.6485     2.8366     2.9712     5.0260     4.4191 
   C  16    4.9603     7.9246     4.2183     4.6129     6.3335     5.9763 
   C  17    5.3941     9.2534     4.2083     5.5078     7.6352     7.0211 

              O   7      O   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    7.5767     0.0000 
   O   9    5.7002     2.9143     0.0000 
   C  10    4.2788     8.7211     8.2070     0.0000 
   C  11    4.3012     5.9531     5.9291     2.8418     0.0000 
   C  12    5.8855     3.3061     4.3525     5.6792     2.8375     0.0000 
   C  13    5.6452     4.9653     5.7135     4.3260     1.6271     1.6595 
   C  14    5.7163    10.2121     9.8355     1.6391     4.2611     7.0541 
   C  15    4.9218     7.6646     7.6386     1.5855     1.7520     4.4469 
   C  16    6.5609     8.7227     9.0835     2.6446     3.1723     5.4173 
   C  17    6.8977    10.1782    10.2654     2.6209     4.3679     6.8912 

              C  13      C  14      C  15      C  16      C  17
              -------------------------------------------------------
   C  13    0.0000 
   C  14    5.5517     0.0000 
   C  15    2.9252     2.6271     0.0000 
   C  16    3.7605     2.6458     1.6793     0.0000 
   C  17    5.2573     1.6254     2.6283     1.6083     0.0000 



ATOMIC CHARGES
   C   1    0.0000000000
   B   2    0.0000000000
   N   3    0.0000000000
   C   4    0.0000000000
   C   5    0.0000000000
   C   6    0.0000000000
   O   7    0.0000000000
   O   8    0.0000000000
   O   9    0.0000000000
   C  10    0.0000000000
   C  11    0.0000000000
   C  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000
   C  15    0.0000000000
   C  16    0.0000000000
   C  17    0.0000000000


BOND ANGLES
   3    1    4  Nam   C2  Car    122.396
   3    1    7  Nam   C2   O2    119.453
   4    1    7  Car   C2   O2    118.151
   5    2    8  Car   B2   O3    123.637
   5    2    9  Car   B2   O3    117.684
   8    2    9   O3   B2   O3    118.679
   1    3   10   C2  Nam   C3    119.453
   1    4    6   C2  Car  Car    123.275
   1    4   11   C2  Car  Car    118.151
   6    4   11  Car  Car  Car    118.575
   2    5    6   B2  Car  Car    122.713
   2    5   12   B2  Car  Car    117.684
   6    5   12  Car  Car  Car    119.603
   4    6    5  Car  Car  Car    121.823
   3   10   14  Nam   C3   C3    127.045
   3   10   15  Nam   C3   C3    123.855
  14   10   15   C3   C3   C3    109.099
   4   11   13  Car  Car  Car    120.638
   5   12   13  Car  Car  Car    119.978
  11   13   12  Car  Car  Car    119.385
  10   14   17   C3   C3   C3    106.799
  10   15   16   C3   C3   C3    108.163
  15   16   17   C3   C3   C3    106.138
  14   17   16   C3   C3   C3    109.801


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