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Propafenone
Propafenone ID: B184441
CAS:54063-53-5
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(C(=O)CCc2ccccc2)c(OCC(O)CNCCC)cccc1	
FORMULA: C21H27NO3
MASS: 341.4440
EXACT MASS: 341.1990937
INTERATOMIC DISTANCES

              C   1      C   2      C   3      O   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8254     0.0000 
   C   3    0.8250     1.4316     0.0000 
   O   4    1.4280     1.6542     0.8233     0.0000 
   O   5    1.4295     0.8250     2.1847     2.4792     0.0000 
   C   6    1.4251     0.8192     1.6529     1.4388     1.4229     0.0000 
   C   7    2.1821     2.4792     1.4280     0.8250     3.3042     2.1939 
   C   8    2.8601     2.9802     2.1856     1.4321     3.7868     2.4875 
   C   9    2.1793     1.4250     2.4762     2.1896     1.6461     0.8233 
   N  10    3.7841     3.6034     3.3040     2.4807     4.2959     2.8730 
   C  11    2.8583     2.1835     2.9785     2.4833     2.4766     1.4333 
   O  12    3.5978     3.7859     2.8601     2.1848     4.5992     3.3125 
   C  13    0.8269     1.4292     1.4301     2.1829     1.6487     2.1787 
   C  14    2.9763     2.8637     2.4771     1.6538     3.6034     2.1966 
   C  15    1.4301     2.1861     0.8269     1.4292     2.8596     2.4798 
   C  16    4.1273     3.7869     3.7831     2.9790     4.3744     2.9880 
   C  17    3.5883     2.8500     3.7768     3.3016     2.9676     2.1777 
   C  18    2.9715     2.4729     2.8583     2.1875     2.9736     1.6538 
   C  19    4.9485     4.5955     4.5925     3.7818     5.1569     3.7895 
   C  20    1.4292     2.1819     1.6502     2.4735     2.4720     2.8542 
   C  21    5.4071     4.9506     5.1499     4.3654     5.4137     4.1314 
   C  22    1.6502     2.4756     1.4292     2.1811     2.9732     2.9745 
   C  23    3.7737     3.2941     3.5927     2.8583     3.7760     2.4750 
   C  24    4.2751     3.5840     4.3587     3.7796     3.7685     2.8500 
   C  25    4.3615     3.7764     4.2876     3.6017     4.1206     2.9756 

              C   7      C   8      C   9      N  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8305     0.0000 
   C   9    2.8668     2.9843     0.0000 
   N  10    2.1892     1.4292     2.9893     0.0000 
   C  11    2.9850     2.8668     0.8305     2.4875     0.0000 
   O  12    1.4321     0.8250     3.7910     1.6502     3.6060     0.0000 
   C  13    2.8580     3.6000     2.8542     4.5987     3.5973     4.2901 
   C  14    1.4333     0.8233     2.4875     0.8269     2.1939     1.4280 
   C  15    1.6502     2.4807     3.3031     3.7871     3.7872     2.9793 
   C  16    2.8625     2.1811     2.8730     0.8233     2.1953     2.4735 
   C  17    3.7856     3.6011     1.4250     2.9874     0.8183     4.2942 
   C  18    2.4833     2.1896     1.4321     1.6625     0.8250     2.8668 
   C  19    3.5982     2.8542     3.6067     1.4250     2.8652     2.9722 
   C  20    2.9733     3.7841     3.5919     4.9542     4.2875     4.3685 
   C  21    4.2875     3.5910     3.7895     2.1777     2.9791     3.7767 
   C  22    2.4735     3.3040     3.7794     4.5980     4.3685     3.7841 
   C  23    2.9797     2.4783     2.1824     1.4404     1.4243     2.9819 
   C  24    4.1291     3.7849     2.1746     2.8714     1.4168     4.3739 
   C  25    3.7914     3.3094     2.4745     2.1991     1.6440     3.7943 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.7841     0.0000 
   C  15    1.6500     2.9790     0.0000 
   C  16    4.9542     1.4292     4.3703     0.0000 
   C  17    4.2792     2.8663     4.5923     2.4917     0.0000 
   C  18    3.7791     1.4388     3.6002     1.4409     1.4275     0.0000 
   C  19    5.7754     2.1803     5.1539     0.8212     2.9893     2.1892 
   C  20    0.8233     4.1273     1.4280     5.4126     5.0101     4.3638 
   C  21    6.2278     2.8542     5.7753     1.4250     2.8730     2.4777 
   C  22    1.4280     3.7831     0.8233     5.1549     5.1469     4.2875 
   C  23    4.5881     1.6550     4.2875     0.8417     1.6500     0.8212 
   C  24    5.0067     2.9818     5.1489     2.2017     0.8192     1.6457 
   C  25    5.1490     2.4861     5.0233     1.4497     1.4271     1.4293 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    6.2278     0.0000 
   C  21    0.8233     6.7506     0.0000 
   C  22    5.9489     0.8250     6.5464     0.0000 
   C  23    1.4409     5.1469     1.6565     5.0156     0.0000 
   C  24    2.4958     5.7043     2.2058     5.7672     1.4311     0.0000 
   C  25    1.6708     5.7724     1.4460     5.7168     0.8311     0.8251 

              C  25
              -----------
   C  25    0.0000 



ATOMIC CHARGES
   C   1    0.0686299340
   C   2    0.1762968487
   C   3    0.1413413063
   O   4   -0.4725747269
   O   5   -0.2912224861
   C   6    0.0739291240
   C   7    0.2395018438
   C   8    0.2125891949
   C   9    0.0344675911
   N  10   -0.2152409536
   C  11   -0.0217398394
   O  12   -0.2175744340
   C  13    0.0058783452
   C  14    0.1253691665
   C  15    0.0369927105
   C  16    0.0887932159
   C  17   -0.0042547823
   C  18   -0.0042547823
   C  19    0.0188068263
   C  20    0.0002920928
   C  21    0.0015240093
   C  22    0.0031146109
   C  23   -0.0003223966
   C  24   -0.0003223966
   C  25   -0.0000200226


BOND ANGLES
   2    1    3   C2  Car  Car    120.321
   2    1   13   C2  Car  Car    119.756
   3    1   13  Car  Car  Car    119.923
   1    2    5  Car   C2   O2    120.029
   1    2    6  Car   C2   C3    120.113
   5    2    6   O2   C2   C3    119.858
   1    3    4  Car  Car   O3    120.069
   1    3   15  Car  Car  Car    119.923
   4    3   15   O3  Car  Car    120.009
   3    4    7  Car   O3   C3    120.069
   2    6    9   C2   C3   C3    120.365
   4    7    8   O3   C3   C3    119.782
   7    8   12   C3   C3   O3    119.782
   7    8   14   C3   C3   C3    120.150
  12    8   14   O3   C3   C3    120.069
   6    9   11   C3   C3  Car    120.150
  14   10   16   C3   N3   C3    120.009
   9   11   17   C3  Car  Car    119.604
   9   11   18   C3  Car  Car    119.782
  17   11   18  Car  Car  Car    120.614
   1   13   20  Car  Car  Car    120.009
   8   14   10   C3   C3   N3    120.009
   3   15   22  Car  Car  Car    120.009
  10   16   19   N3   C3   C3    120.116
  11   17   24  Car  Car  Car    119.820
  11   18   23  Car  Car  Car    119.815
  16   19   21   C3   C3   C3    120.116
  13   20   22  Car  Car  Car    120.069
  15   22   20  Car  Car  Car    120.069
  18   23   25  Car  Car  Car    119.766
  17   24   25  Car  Car  Car    120.434
  23   25   24  Car  Car  Car    119.551


TORSION ANGLES
   5    2    1    3    179.974
   5    2    1   13      0.026
   6    2    1    3      0.026
   6    2    1   13    179.974
   4    3    1    2      0.026
   4    3    1   13    179.974
  15    3    1    2    179.974
  15    3    1   13      0.026
   7    4    3    1    179.974
   7    4    3   15      0.026
   9    6    2    1    179.974
   9    6    2    5      0.026
   8    7    4    3    179.974
  12    8    7    4    179.974
  14    8    7    4      0.026
  11    9    6    2    179.974
  16   10   14    8    179.974
  17   11    9    6    179.974
  18   11    9    6      0.026
  20   13    1    2    179.974
  20   13    1    3      0.026
  10   14    8    7    179.974
  10   14    8   12      0.026
  22   15    3    1      0.026
  22   15    3    4    179.974
  19   16   10   14    179.974
  24   17   11    9    179.974
  24   17   11   18      0.026
  23   18   11    9    179.974
  23   18   11   17      0.026
  21   19   16   10    179.974
  22   20   13    1      0.026
  15   22   20   13      0.026
  25   23   18   11      0.026
  25   24   17   11      0.026
  24   25   23   18      0.026
  20   22   15    3      0.026
  23   25   24   17      0.026


CHIRAL ATOMS
  23   25   24   17      0.026