Sign In Join Free

Products Information

3-(3,5-dichlorophenylcarbamoyl)-2-fluorobenzoic acid
3-(3,5-dichlorophenylcarbamoyl)-2-fluorobenzoic acid
ID: BP-11712
Supplier:BroadPharm

Get a quote


SMILES:c1(C(=O)Nc2cc(cc(c2)Cl)Cl)c(c(C(=O)O)ccc1)F	
FORMULA: C14H8Cl2FNO3
MASS: 328.1226
EXACT MASS: 326.9865267
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.0375     0.0000 
   C   3    0.6010     1.5869     0.0000 
   C   4    0.5975     0.6010     1.0375     0.0000 
   C   5    1.6244     0.6004     2.1422     1.1091     0.0000 
   N   6    1.0417     2.0792     0.6011     1.5870     2.6631     0.0000 
   C   7    1.5910     2.6173     1.0417     2.0792     3.1824     0.6010 
   C   8    2.0792     3.1167     1.5870     2.6132     3.6993     1.0375 
   C   9    1.8032     2.7514     1.2021     2.1640     3.2646     1.0398 
   O  10    1.0398     1.7995     0.6000     1.1985     2.2625     1.0399 
   C  11    2.4006     3.3397     1.7996     2.7475     3.8399     1.5863 
   C  12    2.6173     3.6499     2.0792     3.1167     4.2191     1.5869 
   C  13    2.7514     3.7472     2.1640     3.1739     4.2814     1.7995 
   O  14    2.0590     1.0390     2.6244     1.6269     0.6010     3.0949 
   F  15    1.0378     1.0398     1.1985     0.6000     1.3267     1.7996 
   O  16    1.9182     1.0400     2.3330     1.3282     0.5993     2.9076 
   C  17    0.6000     1.1985     1.0398     1.0378     1.7857     1.2021 
   C  18    1.1985     0.6000     1.7995     1.0398     0.9542     2.1640 
  Cl  19    3.1167     4.1542     2.6127     3.6454     4.7359     2.0750 
  Cl  20    2.7501     3.5991     2.1630     2.9981     4.0441     2.0776 
   C  21    1.0378     1.0398     1.5863     1.2000     1.5264     1.7996 

              C   7      C   8      C   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.5975     0.0000 
   C   9    0.6000     1.0378     0.0000 
   O  10    1.2021     1.7996     1.0417     0.0000 
   C  11    1.0378     1.2000     0.5975     1.5870     0.0000 
   C  12    1.0375     0.6010     1.1985     2.1640     1.0398     0.0000 
   C  13    1.1985     1.0398     1.0375     2.0792     0.6010     0.6000 
   O  14    3.6485     4.1295     3.7883     2.8156     4.3741     4.6762 
   F  15    2.1640     2.7475     2.0792     1.0375     2.6132     3.1739 
   O  16    3.3619     3.9200     3.3373     2.2974     3.8777     4.3926 
   C  17    1.8032     2.1640     2.1660     1.5878     2.7501     2.7514 
   C  18    2.7514     3.1739     3.0017     2.1629     3.5991     3.7472 
  Cl  19    1.5821     1.0375     1.7939     2.7461     1.5831     0.5954 
  Cl  20    1.5865     1.8000     1.0378     1.7996     0.6000     1.5878 
   C  21    2.4006     2.7475     2.7501     2.0776     3.3390     3.3397 

              C  13      O  14      F  15      O  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   O  14    4.7861     0.0000 
   F  15    3.1167     1.9201     0.0000 
   O  16    4.3738     1.0401     1.2646     0.0000 
   C  17    3.0017     2.0687     1.5865     2.2192     0.0000 
   C  18    3.9346     1.0581     1.5878     1.5253     1.0375     0.0000 
  Cl  19    1.0341     5.1655     3.7422     4.9422     3.1747     4.1979 
  Cl  20    1.0398     4.6101     2.7475     3.9939     3.1754     3.9337 
   C  21    3.5991     1.6513     1.8000     2.0626     0.5975     0.6010 

             Cl  19     Cl  20      C  21
              ---------------------------------
  Cl  19    0.0000 
  Cl  20    2.0740     0.0000 
   C  21    3.7442     3.7455     0.0000 



ATOMIC CHARGES
   C   1    0.0829924243
   C   2    0.1072818432
   C   3    0.2711682050
   C   4    0.1508310513
   C   5    0.3899329109
   N   6   -0.1753300540
   C   7    0.0753610531
   C   8    0.0280488694
   C   9    0.0280488694
   O  10   -0.2679304051
   C  11    0.0598061996
   C  12    0.0598061996
   C  13    0.0228692697
   O  14   -0.2404712502
   F  15   -0.2037996580
   O  16   -0.2404712502
   C  17    0.0068443251
   C  18    0.0088560763
  Cl  19   -0.0821736695
  Cl  20   -0.0821736695
   C  21    0.0005026594


BOND ANGLES
   3    1    4   C2  Car  Car    119.917
   3    1   17   C2  Car  Car    119.944
   4    1   17  Car  Car  Car    120.140
   4    2    5  Car  Car  Cac    134.770
   4    2   18  Car  Car  Car    119.944
   5    2   18  Cac  Car  Car    105.286
   1    3    6  Car   C2  Nam    120.118
   1    3   10  Car   C2   O2    119.944
   6    3   10  Nam   C2   O2    119.939
   1    4    2  Car  Car  Car    119.917
   2    4   15  Car  Car    F    119.944
   1    4   15  Car  Car    F    120.140
   2    5   14  Car  Cac O.co2    119.714
   2    5   16  Car  Cac O.co2    120.185
  14    5   16 O.co2  Cac O.co2    120.101
   3    6    7   C2  Nam  Car    120.118
   6    7    8  Nam  Car  Car    119.917
   6    7    9  Nam  Car  Car    119.944
   8    7    9  Car  Car  Car    120.140
   7    8   12  Car  Car  Car    119.917
   7    9   11  Car  Car  Car    120.140
   9   11   13  Car  Car  Car    119.917
   9   11   20  Car  Car   Cl    120.140
  13   11   20  Car  Car   Cl    119.944
   8   12   19  Car  Car   Cl    120.266
   8   12   13  Car  Car  Car    119.944
  13   12   19  Car  Car   Cl    119.790
  11   13   12  Car  Car  Car    119.944
   1   17   21  Car  Car  Car    120.140
   2   18   21  Car  Car  Car    119.944
  17   21   18  Car  Car  Car    119.917


TORSION ANGLES
   5    2    4    1    179.974
   5    2    4   15      0.026
  18    2    4    1      0.026
  18    2    4   15    179.974
   6    3    1    4    179.974
   6    3    1   17      0.026
  10    3    1    4      0.026
  10    3    1   17    179.974
   2    4    1    3    179.974
   2    4    1   17      0.026
  15    4    1    3      0.026
  15    4    1   17    179.974
  14    5    2    4    179.974
  14    5    2   18      0.026
  16    5    2    4      0.026
  16    5    2   18    179.974
   7    6    3    1    179.974
   7    6    3   10      0.026
   8    7    6    3    179.974
   9    7    6    3      0.026
  12    8    7    6    179.974
  12    8    7    9      0.026
  11    9    7    6    179.974
  11    9    7    8      0.026
  13   11    9    7      0.026
  20   11    9    7    179.974
  19   12    8    7    179.974
  13   12    8    7      0.026
  12   13   11    9      0.026
  12   13   11   20    179.974
  21   17    1    3    179.974
  21   17    1    4      0.026
  21   18    2    4      0.026
  21   18    2    5    179.974
  18   21   17    1      0.026
   2   18   21   17      0.026
   8   12   13   11      0.026
  19   12   13   11    179.974