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Amorolfine hydrochloride
Amorolfine hydrochloride ID: API-28665
CAS:106614-68-0
Supplier:APIchem

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SMILES:N1(C[C@@H](O[C@@H](C1)C)C)CC(Cc1ccc(C(CC)(C)C)cc1)C.Cl	ChemMol.com
FORMULA: C21H36ClNO
MASS: 353.9696
EXACT MASS: 353.2485425
INTERATOMIC DISTANCES

              N   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   O   2    2.4978     0.0000 
   C   3    7.8077     9.7617     0.0000 
   C   4    6.6110     8.6542     1.2543     0.0000 
   C   5    1.2507     2.1634     9.0160     7.8036     0.0000 
   C   6    1.2500     2.1625     7.6049     6.4917     2.1654     0.0000 
   C   7    1.2471     3.7449     6.9642     5.7281     2.1625     2.1634 
   C   8    2.1625     1.2500     9.9205     8.7440     1.2471     2.4978 
   C   9    2.1654     1.2471     8.6625     7.6007     2.5000     1.2507 
   C  10    5.7281     7.6007     2.1667     1.2471     6.9603     5.4485 
   C  11    6.4917     8.7440     2.1676     1.2500     7.6007     6.6110 
   C  12    4.3292     6.6110     3.7521     2.4978     5.4485     4.5060 
   C  13    3.3096     5.7281     4.9992     3.7449     4.3333     3.7521 
   C  14    2.1667     4.5060     5.7281     4.5020     3.3096     2.5014 
   C  15    4.5060     6.4917     3.3096     2.1625     5.7281     4.3292 
   C  16    5.4485     7.8036     3.3083     2.1634     6.4958     5.7281 
  Cl  17   12.3054    14.4042     4.7042     5.7500    13.4563    12.2417 
   C  18    8.7522    10.8250     1.2507     2.1708     9.9245     8.6625 
   C  19    7.5573     9.2754     1.2507     1.7698     8.8001     7.1609 
   C  20    8.7213    10.5065     1.2507     2.4189     9.9548     8.3802 
   C  21    3.3054     2.1654    11.1099     9.9164     2.1625     3.7484 
   C  22    3.3074     2.1634     8.7522     7.8036     3.7500     2.1654 
   C  23    2.5014     4.3292     5.4485     4.3250     3.7521     2.1667 
   C  24    9.9205    11.9206     2.1625     3.3096    11.1099     9.7617 
   H  25   11.0625    13.1542     3.4693     4.5000    12.2197    10.9917 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.3014     0.0000 
   C   9    3.3055     2.1634     0.0000 
   C  10    5.0027     7.8036     6.4958     0.0000 
   C  11    5.4485     8.6542     7.8036     2.1634     0.0000 
   C  12    3.3096     6.4917     5.7281     2.1654     2.1625     0.0000 
   C  13    2.1708     5.4485     5.0027     3.3055     3.3014     1.2471 
   C  14    1.2543     4.3292     3.7521     3.7484     4.3250     2.1625 
   C  15    3.7521     6.6110     5.4485     1.2507     2.4978     1.2500 
   C  16    4.3333     7.6007     6.9603     2.5000     1.2471     1.2507 
  Cl  17   11.3189    14.4583    13.3396     6.8577     5.8843     8.0106 
   C  18    7.8117    10.8969     9.7658     3.3096     2.5050     4.5100 
   C  19    6.8815     9.5847     8.1102     1.8842     2.9942     3.9550 
   C  20    7.9753    10.7805     9.3505     2.9945     3.4182     4.8752 
   C  21    4.3250     1.2507     3.3055     9.0120     9.7575     7.6007 
   C  22    4.3288     3.3061     1.2500     6.6150     8.1943     6.2499 
   C  23    2.1676     4.5060     3.3096     3.3054     4.5020     2.4978 
   C  24    9.0160    12.0510    10.8250     4.3292     3.7521     5.7281 
   H  25   10.0883    13.2135    12.0912     5.6141     4.6704     6.7787 

              C  13      C  14      C  15      C  16     Cl  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.2507     0.0000 
   C  15    2.1634     2.4978     0.0000 
   C  16    2.1625     3.3054     2.1654     0.0000 
  Cl  17    9.1851    10.1522     7.9125     7.0819     0.0000 
   C  18    5.7281     6.6150     4.3333     3.7521     3.5792     0.0000 
   C  19    5.1537     5.6278     3.1319     3.9009     5.5566     2.4159 
   C  20    6.1143     6.7233     4.2348     4.5424     4.3840     1.7687 
   C  21    6.4958     5.4485     7.8036     8.6583    15.6006    12.0550 
   C  22    5.7306     4.5087     5.7281     7.5005    13.4563     9.9245 
   C  23    2.1654     1.2500     2.1625     3.7484    10.0750     6.4958 
   C  24    6.9564     7.8036     5.4485     4.9992     2.5769     1.2471 
   H  25    7.9655     8.9131     6.6625     5.8858     1.2500     2.3292 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.2500     0.0000 
   C  21   10.8111    11.9976     0.0000 
   C  22    8.0392     9.2890     4.3288     0.0000 
   C  23    5.0832     6.2745     5.7281     3.7521     0.0000 
   C  24    2.9906     1.8808    13.2259    10.8969     7.6007     0.0000 
   H  25    4.3840     3.2693    14.3604    12.2197     8.8250     1.3975 

              H  25
              -----------
   H  25    0.0000 



ATOMIC CHARGES
   N   1   -0.2685902147
   O   2   -0.3558817104
   C   3    0.0189208024
   C   4   -0.0228197242
   C   5    0.1020281626
   C   6    0.1020281626
   C   7    0.0725288934
   C   8    0.1311563182
   C   9    0.1311563182
   C  10   -0.0046091476
   C  11   -0.0046091476
   C  12   -0.0221617411
   C  13    0.0277257198
   C  14    0.0203415654
   C  15   -0.0045887914
   C  16   -0.0045887914
  Cl  17   -0.1453996612
   C  18    0.0040453485
   C  19    0.0043690128
   C  20    0.0043690128
   C  21    0.0335354014
   C  22    0.0335354014
   C  23    0.0017747915
   C  24    0.0003343576
   H  25    0.1453996612


BOND ANGLES
   5    1    6   C3   N3   C3    119.982
   5    1    7   C3   N3   C3    119.941
   6    1    7   C3   N3   C3    120.077
   8    2    9   C3   O3   C3    120.077
   4    3   18  Car   C3   C3    120.131
   4    3   19  Car   C3   C3     89.904
   4    3   20  Car   C3   C3    149.869
  18    3   19   C3   C3   C3    149.965
  18    3   20   C3   C3   C3     90.000
  19    3   20   C3   C3   C3     59.965
   3    4   10   C3  Car  Car    120.037
   3    4   11   C3  Car  Car    119.887
  10    4   11  Car  Car  Car    120.077
   1    5    8   N3   C3   C3    119.941
   1    6    9   N3   C3   C3    119.982
   1    7   14   N3   C3   C3    120.037
   5    8   21   C3   C3   C3    119.941
   2    8    5   O3   C3   C3    120.077
   2    8   21   O3   C3   C3    119.982
   2    9    6   O3   C3   C3    119.941
   2    9   22   O3   C3   C3    120.077
   6    9   22   C3   C3   C3    119.982
   4   10   15  Car  Car  Car    119.941
   4   11   16  Car  Car  Car    120.077
  13   12   15   C3  Car  Car    120.077
  13   12   16   C3  Car  Car    119.941
  15   12   16  Car  Car  Car    119.982
  12   13   14  Car   C3   C3    119.941
   7   14   13   C3   C3   C3    120.131
  13   14   23   C3   C3   C3    119.982
   7   14   23   C3   C3   C3    119.887
  10   15   12  Car  Car  Car    119.982
  11   16   12  Car  Car  Car    119.941
   3   18   24   C3   C3   C3    119.941


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


CHIRAL ATOMS
  10    4   11   16      0.026
  10    4   11   16      0.026
  10    4   11   16      0.026