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Benzoic acid N'-benzoyl-N'-methyl-h
Benzoic acid N'-benzoyl-N'-methyl-h
ID: BP-12178
CAS:21150-15-2
Supplier:BroadPharm

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SMILES:C(=O)(N(NC(=O)c1ccccc1)C)c1ccccc1	
FORMULA: C15H14N2O2
MASS: 254.2839
EXACT MASS: 254.1055277
INTERATOMIC DISTANCES

              C   1      N   2      N   3      C   4      O   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.6011     0.0000 
   N   3    1.0375     0.5974     0.0000 
   C   4    1.5870     1.0375     0.6011     0.0000 
   O   5    0.6000     1.0399     1.1985     1.7996     0.0000 
   O   6    1.7996     1.1985     1.0399     0.6000     2.1630     0.0000 
   C   7    0.6010     1.0417     1.5869     2.0792     1.0398     2.1640 
   C   8    2.0792     1.5869     1.0417     0.6010     2.1640     1.0398 
   C   9    1.0399     0.6000     1.0377     1.1985     1.5879     1.0375 
   C  10    1.0398     1.2021     1.7995     2.1640     1.5878     2.0792 
   C  11    1.0375     1.5870     2.0750     2.6132     1.1985     2.7475 
   C  12    2.1640     1.7995     1.2021     1.0398     2.0792     1.5878 
   C  13    2.6132     2.0750     1.5870     1.0375     2.7475     1.1985 
   C  14    1.5869     2.0792     2.6131     3.1167     1.7995     3.1739 
   C  15    2.7475     2.3970     1.7996     1.5863     2.6132     2.0776 
   C  16    3.1167     2.6131     2.0792     1.5869     3.1739     1.7995 
   C  17    1.5863     1.7996     2.3970     2.7475     2.0776     2.6132 
   C  18    1.7995     2.1640     2.7474     3.1739     2.1629     3.1167 
   C  19    3.1739     2.7474     2.1640     1.7995     3.1167     2.1629 
   H  20    1.1985     1.0377     0.6000     1.0399     1.0375     1.5879 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6173     0.0000 
   C   9    1.2021     1.7995     0.0000 
   C  10    0.6000     2.7514     1.0417     0.0000 
   C  11    0.5975     3.1167     1.7996     1.0378     0.0000 
   C  12    2.7514     0.6000     2.1629     3.0017     3.1739     0.0000 
   C  13    3.1167     0.5975     2.1600     3.1739     3.6458     1.0378 
   C  14    1.0375     3.6499     2.1640     1.1985     0.6010     3.7472 
   C  15    3.3397     1.0378     2.7469     3.5991     3.7432     0.5975 
   C  16    3.6499     1.0375     2.7474     3.7472     4.1542     1.1985 
   C  17    1.0378     3.3397     1.5870     0.5975     1.2000     3.5991 
   C  18    1.1985     3.7472     2.0792     1.0375     1.0398     3.9346 
   C  19    3.7472     1.1985     2.9980     3.9346     4.1973     1.0375 
   H  20    1.7995     1.2021     1.5865     2.1629     2.1600     1.0417 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.1542     0.0000 
   C  15    1.2000     4.3240     0.0000 
   C  16    0.6010     4.6846     1.0398     0.0000 
   C  17    3.7432     1.0398     4.1966     4.3240     0.0000 
   C  18    4.1973     0.6000     4.5274     4.7608     0.6010     0.0000 
   C  19    1.0398     4.7608     0.6010     0.6000     4.5274     4.9097 
   H  20    1.7996     2.7474     1.5870     2.1640     2.7469     2.9980 

              C  19      H  20
              ----------------------
   C  19    0.0000 
   H  20    2.0792     0.0000 



ATOMIC CHARGES
   C   1    0.2646395525
   N   2   -0.2030532557
   N   3   -0.2267932974
   C   4    0.2615560476
   O   5   -0.2683745121
   O   6   -0.2686121470
   C   7    0.0550342459
   C   8    0.0548075233
   C   9    0.1385697336
   C  10    0.0045645537
   C  11    0.0045645537
   C  12    0.0045575418
   C  13    0.0045575418
   C  14    0.0001467888
   C  15    0.0001467029
   C  16    0.0001467029
   C  17    0.0001467888
   C  18    0.0000036845
   C  19    0.0000036838
   H  20    0.1733875666


BOND ANGLES
   2    1    5  Nam   C2   O2    119.939
   2    1    7  Nam   C2  Car    120.118
   5    1    7   O2   C2  Car    119.944
   1    2    3   C2  Nam  Nam    119.917
   1    2    9   C2  Nam   C3    119.939
   3    2    9  Nam  Nam   C3    120.145
   2    3    4  Nam  Nam   C2    119.917
   2    3   20  Nam  Nam   HC    120.145
   4    3   20   C2  Nam   HC    119.939
   3    4    6  Nam   C2   O2    119.939
   3    4    8  Nam   C2  Car    120.118
   6    4    8   O2   C2  Car    119.944
   1    7   10   C2  Car  Car    119.944
   1    7   11   C2  Car  Car    119.917
  10    7   11  Car  Car  Car    120.140
   4    8   12   C2  Car  Car    119.944
   4    8   13   C2  Car  Car    119.917
  12    8   13  Car  Car  Car    120.140
   7   10   17  Car  Car  Car    120.140
   7   11   14  Car  Car  Car    119.917
   8   12   15  Car  Car  Car    120.140
   8   13   16  Car  Car  Car    119.917
  11   14   18  Car  Car  Car    119.944
  12   15   19  Car  Car  Car    119.917
  13   16   19  Car  Car  Car    119.944
  10   17   18  Car  Car  Car    119.917
  14   18   17  Car  Car  Car    119.944
  15   19   16  Car  Car  Car    119.944


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