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7-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid

7-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid ID: BBC/355
CAS:86393-33-1
Supplier:Aronis

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SMILES:c1(c(=O)c2c(n(c1)C1CC1)cc(c(c2)F)Cl)C(=O)O	
FORMULA: C13H9ClFNO3
MASS: 281.6669
EXACT MASS: 281.0254991
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    2.3034     0.0000 
   C   3    2.2958     2.3013     0.0000 
   C   4    2.6549     1.3235     1.3333     0.0000 
   C   5    1.3272     2.6583     1.3235     2.3013     0.0000 
   C   6    1.3333     1.3272     2.6549     2.2958     2.3034     0.0000 
   C   7    3.9857     2.3000     2.3055     1.3308     3.5152     3.5130 
   C   8    3.5183     1.3292     3.5169     2.2978     3.9875     2.2999 
   C   9    3.5130     3.5152     1.3308     2.3055     2.3000     3.9857 
   C  10    1.3308     3.5179     3.5130     3.9857     2.3042     2.3055 
   C  11    4.7893     3.5130     2.6621     2.3042     3.9857     4.6000 
   C  12    4.8281     2.5662     4.5010     3.1787     5.1800     3.6270 
   C  13    4.5010     2.5673     4.8281     3.6270     5.1806     3.1787 
   C  14    4.6000     3.9857     2.3042     2.6621     3.5130     4.7893 
   O  15    2.2999     3.9875     2.2978     3.5169     1.3292     3.5183 
   O  16    2.3042     3.9893     4.6000     4.7893     3.5172     2.6621 
  Cl  17    6.0865     4.6000     3.9893     3.5172     5.3129     5.7880 
   F  18    5.7880     5.3129     3.5172     3.9893     4.6000     6.0865 
   O  19    2.3020     4.6054     3.9836     4.7915     2.6601     3.5196 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6565     0.0000 
   C   9    2.6583     4.6033     0.0000 
   C  10    5.3165     4.6054     4.6042     0.0000 
   C  11    1.3272     3.9836     2.3034     6.0905     0.0000 
   C  12    2.9712     1.3272     5.3922     5.9326     4.2001     0.0000 
   C  13    3.8662     1.3293     5.9326     5.3922     5.1786     1.3292 
   C  14    2.3034     4.7915     1.3272     5.7922     1.3333     5.2722 
   O  15    4.6033     5.3167     2.6565     2.6601     4.7915     6.5005 
   O  16    6.0905     4.7945     5.7922     1.3272     7.0318     6.0805 
  Cl  17    2.3000     4.7882     3.5152     7.3983     1.3272     4.6530 
   F  18    3.5152     6.0877     2.3000     6.9042     2.3034     6.4729 
   O  19    6.0909     5.7945     4.7922     1.3292     6.6458     7.1147 

              C  13      C  14      O  15      O  16     Cl  17      F  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    6.0805     0.0000 
   O  15    6.5010     3.9836     0.0000 
   O  16    5.2722     6.9042     3.9873     0.0000 
  Cl  17    5.8210     2.3034     6.0877     8.2978     0.0000 
   F  18    7.3574     1.3272     4.7882     8.0814     2.6583     0.0000 
   O  19    6.6708     6.0891     2.3042     2.2999     7.9730     7.0310 

              O  19
              -----------
   O  19    0.0000 



ATOMIC CHARGES
   C   1    0.1357209941
   N   2   -0.3275687062
   C   3    0.0572713216
   C   4    0.0639133992
   C   5    0.2048655052
   C   6    0.0856711449
   C   7    0.0309457090
   C   8    0.0856331193
   C   9    0.0351385076
   C  10    0.3923121087
   C  11    0.0864789799
   C  12    0.0244817133
   C  13    0.0244817133
   C  14    0.1507917555
   O  15   -0.2862441037
   O  16   -0.2403813720
  Cl  17   -0.0798523142
   F  18   -0.2032781038
   O  19   -0.2403813720


BOND ANGLES
   5    1    6  Car  Car  Car    119.946
   5    1   10  Car  Car  Cac    120.199
   6    1   10  Car  Car  Cac    119.855
   4    2    6  Car  Nar  Car    120.018
   6    2    8  Car  Nar   C3    119.946
   4    2    8  Car  Nar   C3    120.036
   5    3    9  Car  Car  Car    120.108
   4    3    5  Car  Car  Car    120.036
   4    3    9  Car  Car  Car    119.855
   2    4    7  Nar  Car  Car    120.108
   2    4    3  Nar  Car  Car    120.036
   3    4    7  Car  Car  Car    119.855
   1    5    3  Car  Car  Car    120.018
   3    5   15  Car  Car   O2    120.036
   1    5   15  Car  Car   O2    119.946
   1    6    2  Car  Car  Nar    119.946
   4    7   11  Car  Car  Car    120.199
   2    8   12  Nar   C3   C3    150.054
   2    8   13  Nar   C3   C3    149.897
  12    8   13   C3   C3   C3     60.048
   3    9   14  Car  Car  Car    120.199
   1   10   16  Car  Cac O.co2    120.199
   1   10   19  Car  Cac O.co2    119.855
  16   10   19 O.co2  Cac O.co2    119.946
   7   11   17  Car  Car   Cl    120.109
   7   11   14  Car  Car  Car    119.946
  14   11   17  Car  Car   Cl    119.946
   8   12   13   C3   C3   C3     60.054
   8   13   12   C3   C3   C3     59.897
   9   14   18  Car  Car    F    120.109
   9   14   11  Car  Car  Car    119.946
  11   14   18  Car  Car    F    119.946


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