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

7-chloro-1-ethyl-6-fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid ID: BBC/354
CAS:68077-26-9
Supplier:Aronis

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SMILES:c1(c(=O)c2c(n(c1)CC)cc(c(c2)F)Cl)C(=O)O	
FORMULA: C12H9ClFNO3
MASS: 269.6562
EXACT MASS: 269.0254991
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    2.2750     0.0000 
   C   3    1.3164     1.3164     0.0000 
   C   4    2.6265     1.3125     2.2792     0.0000 
   C   5    1.3125     2.6265     2.2792     2.2750     0.0000 
   N   6    2.2792     2.2792     2.6375     1.3164     1.3164     0.0000 
   C   7    3.9962     2.3340     3.5392     1.3699     3.5211     2.3129 
   C   8    1.3272     3.4885     2.2875     3.9536     2.2854     3.4913 
   C   9    3.5203     1.3677     2.3128     2.3304     3.9941     3.5360 
   C  10    4.8345     2.7221     4.0383     2.3709     4.6459     3.5658 
   C  11    4.6459     2.3710     3.5643     2.7261     4.8368     4.0425 
   O  12    2.2792     2.2792     1.3125     3.4787     3.4787     3.9500 
   O  13    2.2854     3.9536     2.6373     4.7474     3.4828     4.5646 
  Cl  14    6.1194     4.0383     5.3547     3.5750     5.8240     4.6459 
   F  15    5.8250     3.5766     4.6459     4.0425     6.1221     5.3588 
   O  16    2.2792     4.5542     3.4803     4.7396     2.6301     3.9464 
   C  17    3.4827     3.4827     3.9542     2.2828     2.2828     1.3167 
   C  18    3.9417     4.5511     4.7426     3.4768     2.6292     2.2720 

              C   7      C   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    5.3234     0.0000 
   C   9    2.7167     4.6002     0.0000 
   C  10    1.3752     6.1312     2.3625     0.0000 
   C  11    2.3733     5.8299     1.3691     1.3708     0.0000 
   O  12    4.6132     2.6373     2.6407     4.8250     4.0098     0.0000 
   O  13    6.0905     1.3125     4.7734     6.6756     6.1124     2.2875 
  Cl  14    2.3334     7.4269     3.5685     1.3164     2.3299     6.1143 
   F  15    3.5780     6.9334     2.3333     2.3299     1.3164     4.8187 
   O  16    6.0738     1.3092     5.7718     7.0530     6.9251     3.9464 
   C  17    2.6407     4.5682     4.6132     4.0159     4.8336     5.2667 
   C  18    3.9507     4.7456     5.7834     5.3259     6.1143     6.0251 

              O  13     Cl  14      F  15      O  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
  Cl  14    7.9920     0.0000 
   F  15    7.0503     2.6958     0.0000 
   O  16    2.2750     8.3069     8.0925     0.0000 
   C  17    5.7420     4.8220     6.1224     4.7444     0.0000 
   C  18    6.0274     6.1006     7.4130     4.5532     1.3101     0.0000 




ATOMIC CHARGES
   C   1    0.1357217402
   C   2    0.0572720601
   C   3    0.2048655114
   C   4    0.0639695633
   C   5    0.0857280395
   N   6   -0.3256984239
   C   7    0.0309464506
   C   8    0.3923121118
   C   9    0.0351385106
   C  10    0.0864789829
   C  11    0.1507917555
   O  12   -0.2862441037
   O  13   -0.2403813720
  Cl  14   -0.0798523142
   F  15   -0.2032781038
   O  16   -0.2403813720
   C  17    0.1061357537
   C  18    0.0264752099


BOND ANGLES
   3    1    5  Car  Car  Car    120.217
   3    1    8  Car  Car  Cac    119.837
   5    1    8  Car  Car  Cac    119.946
   3    2    9  Car  Car  Car    118.999
   3    2    4  Car  Car  Car    120.217
   4    2    9  Car  Car  Car    120.784
   1    3    2  Car  Car  Car    119.565
   2    3   12  Car  Car   O2    120.217
   1    3   12  Car  Car   O2    120.217
   6    4    7  Nar  Car  Car    118.848
   2    4    6  Car  Car  Nar    120.217
   2    4    7  Car  Car  Car    120.935
   1    5    6  Car  Car  Nar    120.217
   4    6    5  Car  Nar  Car    119.565
   4    6   17  Car  Nar   C3    120.217
   5    6   17  Car  Nar   C3    120.217
   4    7   10  Car  Car  Car    119.469
   1    8   13  Car  Cac O.co2    119.946
   1    8   16  Car  Cac O.co2    119.654
  13    8   16 O.co2  Cac O.co2    120.400
   2    9   11  Car  Car  Car    120.075
   7   10   14  Car  Car   Cl    120.187
   7   10   11  Car  Car  Car    119.596
  11   10   14  Car  Car   Cl    120.217
   9   11   15  Car  Car    F    120.642
   9   11   10  Car  Car  Car    119.141
  10   11   15  Car  Car    F    120.217
   6   17   18  Nar   C3   C3    119.745


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