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6-Amino-5-hydroxy-6,7,8,9-tetrahydro-5H-benzocycloheptene-2-carbonitrile 1HCl salt
6-Amino-5-hydroxy-6,7,8,9-tetrahydro-5H-benzocycloheptene-2-carbonitrile 1HCl salt ID: B204038
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1c(cc2c(c1)C(C(CCC2)N)O)C#N	
FORMULA: C12H14N2O
MASS: 202.2524
EXACT MASS: 202.1106131
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    1.0392     0.6000     0.0000 
   C   4    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6000     0.0000 
   C   6    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
   C   7    1.7955     1.5540     0.9915     0.6000     1.0812     1.6127 
   C   8    2.2558     2.1071     1.5748     1.0812     1.3482     1.9436 
   C   9    2.3726     2.3726     1.9297     1.3482     1.3482     1.9297 
   C  10    2.1071     2.2558     1.9436     1.3482     1.0812     1.5748 
   C  11    1.5540     1.7955     1.6127     1.0812     0.6000     0.9915 
   O  12    1.6762     2.0786     2.0463     1.5947     1.0160     1.0797 
   N  13    2.5674     2.7935     2.5269     1.9378     1.5948     1.9904 
   C  14    1.0436     0.6034     1.0408     1.5898     1.8034     1.5916 
   N  15    1.1613     0.7897     0.2092     0.4345     0.9559     1.2221 

              C   7      C   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.6000     0.0000 
   C   9    1.0812     0.6000     0.0000 
   C  10    1.3482     1.0812     0.6000     0.0000 
   C  11    1.3482     1.3482     1.0812     0.6000     0.0000 
   O  12    1.9377     1.9377     1.5947     1.0160     0.5999     0.0000 
   N  13    1.9378     1.5948     1.0161     0.6000     1.0161     1.1207 
   C  14    2.0307     2.6153     2.9376     2.8541     2.3985     2.6582 
   N  15    0.7826     1.3660     1.7335     1.7811     1.4971     1.9719 

              N  13      C  14      N  15
              ---------------------------------
   N  13    0.0000 
   C  14    3.3965     0.0000 
   N  15    2.3721     1.2500     0.0000 



ATOMIC CHARGES
   C   1    0.0100119435
   C   2    0.0681172964
   C   3    0.0057769582
   C   4   -0.0230732617
   C   5    0.0052207560
   C   6   -0.0014163616
   C   7    0.0261816681
   C   8    0.0062482073
   C   9    0.0223263570
   C  10    0.1263081484
   C  11    0.1913344420
   O  12   -0.2167438776
   N  13   -0.1298643410
   C  14    0.1004028492
   N  15   -0.1908307842


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2   14  Car  Car   C1    120.262
   3    2   14  Car  Car   C1    119.737
   1    2    3  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    119.999
   3    4    5  Car  Car  Car    120.001
   3    4    7  Car  Car   C3    111.427
   5    4    7  Car  Car   C3    128.572
   4    5    6  Car  Car  Car    120.001
   4    5   11  Car  Car   C3    128.572
   6    5   11  Car  Car   C3    111.427
   1    6    5  Car  Car  Car    119.999
   4    7    8  Car   C3   C3    128.573
   7    8    9   C3   C3   C3    128.566
   8    9   10   C3   C3   C3    128.578
   9   10   11   C3   C3   C3    128.566
   9   10   13   C3   C3   N3    115.717
  11   10   13   C3   C3   N3    115.717
   5   11   10  Car   C3   C3    128.573
  10   11   12   C3   C3   O3    115.712
   5   11   12  Car   C3   O3    115.715
   2   14   15  Car   C1   N1     30.262


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


CHIRAL ATOMS
   1    2    3    4      0.026
   1    2    3    4      0.026