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Ciprofloxacin Hydrochloride Monohydrate 1-cyclopropyl-6-fluoro-4-oxo-7-(1-piperazinyl)-1,4-dihydro-3-quinolinecarboxylic acid hydrochloride hydrate
Ciprofloxacin  Hydrochloride Monohydrate
1-cyclopropyl-6-fluoro-4-oxo-7-(1-piperazinyl)-1,4-dihydro-3-quinolinecarboxylic acid hydrochloride hydrate ID: BBC/527
CAS:86393-32-0
Supplier:Aronis

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SMILES:OC(=O)c1cn(C2CC2)c2c(cc(F)c(c2)N2CCNCC2)c1=O.Cl.O	
FORMULA: C17H21ClFN3O4
MASS: 385.8177
EXACT MASS: 385.1204621
INTERATOMIC DISTANCES

              O   1      C   2      O   3      C   4      C   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   C   2    0.8250     0.0000 
   O   3    1.4290     0.8250     0.0000 
   C   4    1.4290     0.8250     1.4290     0.0000 
   C   5    2.1828     1.4290     1.6501     0.8250     0.0000 
   N   6    2.8579     2.1827     2.4750     1.4289     0.8249     0.0000 
   C   7    3.5961     2.8579     2.9746     2.1827     1.4289     0.8250 
   C   8    4.4167     3.6829     3.7742     2.9969     2.2539     1.5938 
   C   9    4.1412     3.3475     3.2723     2.7934     1.9752     1.5938 
   C  10    2.9746     2.4750     2.9746     1.6500     1.4289     0.8250 
   C  11    2.4750     2.1827     2.8579     1.4289     1.6500     1.4290 
   C  12    2.9746     2.8579     3.5961     2.1827     2.4750     2.1828 
   C  13    3.7806     3.5960     4.2868     2.8578     2.9745     2.4750 
   F  14    4.3655     4.2868     5.0183     3.5960     3.7806     3.3000 
   C  15    4.1250     3.7806     4.3655     2.9745     2.8578     2.1827 
   C  16    3.7806     3.3000     3.7807     2.4750     2.1827     1.4290 
   N  17    4.9500     4.5934     5.1521     3.7806     3.5960     2.8579 
   C  18    5.4099     5.1521     5.7750     4.3655     4.2868     3.5961 
   C  19    6.2286     5.9491     6.5482     5.1520     5.0182     4.2868 
   N  20    6.5999     6.2286     6.7529     5.4098     5.1520     4.3655 
   C  21    6.2286     5.7750     6.2286     4.9500     4.5934     3.7807 
   C  22    5.4099     4.9500     5.4099     4.1250     3.7806     2.9746 
   C  23    1.6500     1.4289     2.1827     0.8249     1.4289     1.6500 
   O  24    1.4289     1.6500     2.4750     1.4289     2.1827     2.4750 
  Cl  25    1.9051     2.6074     3.3268     2.7823     3.5990     3.9921 
   O  26    4.9648     5.2593     6.0818     4.8358     5.3328     5.1192 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8250     0.0000 
   C   9    0.8250     0.8250     0.0000 
   C  10    1.4290     1.9752     2.2540     0.0000 
   C  11    2.1828     2.7934     2.9970     0.8250     0.0000 
   C  12    2.8579     3.3476     3.6829     1.4290     0.8250     0.0000 
   C  13    2.9746     3.2723     3.7742     1.6500     1.4289     0.8249 
   F  14    3.7806     4.0191     4.5682     2.4750     2.1827     1.4289 
   C  15    2.4750     2.6089     3.2160     1.4289     1.6500     1.4289 
   C  16    1.6501     1.8448     2.4002     0.8250     1.4290     1.6500 
   N  17    2.9746     2.8896     3.6146     2.1827     2.4750     2.1827 
   C  18    3.7807     3.7142     4.4373     2.8579     2.9746     2.4750 
   C  19    4.3655     4.1690     4.9450     3.5960     3.7806     3.2999 
   N  20    4.2868     3.9396     4.7533     3.7806     4.1250     3.7806 
   C  21    3.5961     3.1743     3.9963     3.3000     3.7806     3.5961 
   C  22    2.8579     2.5476     3.3475     2.4750     2.9746     2.8579 
   C  23    2.4750     3.2161     3.2161     1.4290     0.8250     1.4290 
   O  24    3.3000     4.0356     4.0356     2.1828     1.4290     1.6501 
  Cl  25    4.8156     5.5642     5.5248     3.7027     2.9153     2.8834 
   O  26    5.7707     6.1618     6.5927     4.3497     3.7238     2.9365 

              C  13      F  14      C  15      C  16      N  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   F  14    0.8250     0.0000 
   C  15    0.8250     1.4290     0.0000 
   C  16    1.4289     2.1827     0.8249     0.0000 
   N  17    1.4290     1.6500     0.8250     1.4289     0.0000 
   C  18    1.6501     1.4290     1.4290     2.1827     0.8250     0.0000 
   C  19    2.4750     2.1827     2.1827     2.8578     1.4289     0.8249 
   N  20    2.9746     2.8579     2.4750     2.9745     1.6500     1.4289 
   C  21    2.8579     2.9746     2.1828     2.4750     1.4290     1.6500 
   C  22    2.1828     2.4750     1.4290     1.6500     0.8250     1.4290 
   C  23    2.1827     2.8579     2.4750     2.1828     3.3000     3.7807 
   O  24    2.4750     2.9746     2.9746     2.8579     3.7806     4.1250 
  Cl  25    3.6524     3.8984     4.3071     4.3286     5.0616     5.2419 
   O  26    2.9038     2.2869     3.6722     4.3277     3.9161     3.4834 

              C  19      N  20      C  21      C  22      C  23      O  24
              ------------------------------------------------------------------
   C  19    0.0000 
   N  20    0.8250     0.0000 
   C  21    1.4289     0.8249     0.0000 
   C  22    1.6500     1.4289     0.8250     0.0000 
   C  23    4.5934     4.9500     4.5934     3.7806     0.0000 
   O  24    4.9500     5.4099     5.1522     4.3655     0.8250     0.0000 
  Cl  25    6.0487     6.6211     6.4794     5.7335     2.3483     1.5314 
   O  26    4.0033     4.8085     5.1307     4.7362     4.0125     3.6178 

             Cl  25      O  26
              ----------------------
  Cl  25    0.0000 
   O  26    3.5971     0.0000 



ATOMIC CHARGES
   O   1   -0.2403813720
   C   2    0.3923121087
   O   3   -0.2403813720
   C   4    0.1357209964
   C   5    0.0856712859
   N   6   -0.3275570345
   C   7    0.0856333025
   C   8    0.0244817141
   C   9    0.0244817141
   C  10    0.0643058758
   C  11    0.0573012574
   C  12    0.0355426492
   C  13    0.1535127386
   F  14   -0.2028646868
   C  15    0.0771892171
   C  16    0.0340806442
   N  17   -0.3027729666
   C  18    0.1096589718
   C  19    0.1101132436
   N  20   -0.2144423152
   C  21    0.1101132436
   C  22    0.1096589718
   C  23    0.2048659141
   O  24   -0.2862441019
  Cl  25    0.0000000000
   O  26    0.0000000000


BOND ANGLES
   1    2    3 O.co2  Cac O.co2    119.999
   1    2    4 O.co2  Cac  Car    119.999
   3    2    4 O.co2  Cac  Car    120.002
   2    4    5  Cac  Car  Car    119.999
   2    4   23  Cac  Car  Car    119.999
   5    4   23  Car  Car  Car    120.002
   4    5    6  Car  Car  Nar    120.002
   5    6    7  Car  Nar   C3    120.002
   5    6   10  Car  Nar  Car    119.999
   7    6   10   C3  Nar  Car    119.999
   6    7    8  Nar   C3   C3    150.001
   6    7    9  Nar   C3   C3    150.001
   8    7    9   C3   C3   C3     59.998
   7    8    9   C3   C3   C3     60.001
   7    9    8   C3   C3   C3     60.001
   6   10   11  Nar  Car  Car    119.999
   6   10   16  Nar  Car  Car    120.002
  11   10   16  Car  Car  Car    119.999
  10   11   12  Car  Car  Car    119.999
  10   11   23  Car  Car  Car    119.999
  12   11   23  Car  Car  Car    120.002
  11   12   13  Car  Car  Car    119.999
  12   13   14  Car  Car    F    119.999
  12   13   15  Car  Car  Car    120.002
  14   13   15    F  Car  Car    119.999
  13   15   16  Car  Car  Car    120.002
  13   15   17  Car  Car  Npl    119.999
  16   15   17  Car  Car  Npl    119.999
  10   16   15  Car  Car  Car    119.999
  15   17   18  Car  Npl   C3    120.002
  15   17   22  Car  Npl   C3    119.999
  18   17   22   C3  Npl   C3    119.999
  17   18   19  Npl   C3   C3    119.999
  18   19   20   C3   C3   N3    120.002
  19   20   21   C3   N3   C3    120.002
  20   21   22   N3   C3   C3    119.999
  17   22   21  Npl   C3   C3    119.999
   4   23   11  Car  Car  Car    119.999
  11   23   24  Car  Car   O2    119.999
   4   23   24  Car  Car   O2    120.002


TORSION ANGLES
   1    2    4    5    179.974
   1    2    4   23      0.026
   3    2    4    5      0.026
   3    2    4   23    179.974
   2    4    5    6    179.974
  23    4    5    6      0.026
   4    5    6    7    179.974
   4    5    6   10      0.026
   5    6    7    8    179.974
   5    6    7    9      0.026
  10    6    7    8      0.026
  10    6    7    9    179.974
   6    7    8    9    179.974
   9    7    8    9      0.026
   7    8    9    7      0.026
   6    7    9    8    179.974
   8    7    9    8      0.026
   5    6   10   11      0.026
   5    6   10   16    179.974
   7    6   10   11    179.974
   7    6   10   16      0.026
   6   10   11   12    179.974
   6   10   11   23      0.026
  16   10   11   12      0.026
  16   10   11   23    179.974
  10   11   12   13      0.026
  23   11   12   13    179.974
  11   12   13   14    179.974
  11   12   13   15      0.026
  12   13   15   16      0.026
  12   13   15   17    179.974
  14   13   15   16    179.974
  14   13   15   17      0.026
  13   15   16   10      0.026
  17   15   16   10    179.974
   6   10   16   15    179.974
  11   10   16   15      0.026
  13   15   17   18      0.026
  13   15   17   22    179.974
  16   15   17   18    179.974
  16   15   17   22      0.026
  15   17   18   19    179.974
  22   17   18   19      0.026
  17   18   19   20      0.026
  18   19   20   21      0.026
  19   20   21   22      0.026
  20   21   22   17      0.026
  15   17   22   21    179.974
  18   17   22   21      0.026
  10   11   23    4      0.026
  10   11   23   24    179.974
  12   11   23    4    179.974
  12   11   23   24      0.026
   2    4   23   11    179.974
   2    4   23   24      0.026
   5    4   23   11      0.026
   5    4   23   24    179.974