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4-Amino-5-(2-nitro-phenyl)-4H
4-Amino-5-(2-nitro-phenyl)-4H
ID: BP-12020
Supplier:BroadPharm

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SMILES:c1cccc(c1[N+](=O)[O-])c1n(c(nn1)S)N	
FORMULA: C8H7N5O2S
MASS: 237.2385
EXACT MASS: 237.0320455
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    1.0393     0.6001     0.0000 
   C   4    1.2001     1.0393     0.6000     0.0000 
   C   5    1.0393     1.2001     1.0392     0.6000     0.0000 
   C   6    0.6001     1.0393     1.2000     1.0392     0.6000     0.0000 
   C   7    1.5855     1.7979     1.5854     1.0374     0.5979     1.0374 
   N   8    2.1059     2.2047     1.8508     1.2510     1.0673     1.6043 
   C   9    2.5562     2.7378     2.4311     1.8344     1.5505     1.9971 
   N  10    2.4312     2.7377     2.5562     1.9971     1.5505     1.8344 
   N  11    1.8509     2.2047     2.1058     1.6043     1.0673     1.2510 
   N  12    2.3206     2.2618     1.7808     1.2235     1.3291     1.9263 
   S  13    3.1321     3.2705     2.9079     2.3087     2.1081     2.5853 
   N  14    1.0348     1.5826     1.7948     1.5825     1.0347     0.5948 
   O  15    1.1964     1.5831     1.5829     1.1958     0.5958     0.5963 
   O  16    0.5958     1.1958     1.5829     1.5831     1.1964     0.5964 

              C   7      N   8      C   9      N  10      N  11      N  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    0.6000     0.0000 
   C   9    0.9708     0.6000     0.0000 
   N  10    0.9708     0.9708     0.6000     0.0000 
   N  11    0.6000     0.9708     0.9708     0.6000     0.0000 
   N  12    1.0831     0.6000     1.0546     1.5460     1.5581     0.0000 
   S  13    1.5505     1.0673     0.5979     1.0673     1.5505     1.2784 
   N  14    1.1964     1.7942     2.0257     1.6917     1.1001     2.2462 
   O  15    0.5984     1.1969     1.4723     1.2439     0.6549     1.6587 
   O  16    1.5834     2.1718     2.5067     2.2454     1.6455     2.5214 

              S  13      N  14      O  15      O  16
              --------------------------------------------
   S  13    0.0000 
   N  14    2.6217     0.0000 
   O  15    2.0698     0.5979     0.0000 
   O  16    3.1035     0.5980     1.0357     0.0000 



ATOMIC CHARGES
   C   1    0.0753749928
   C   2    0.0063084756
   C   3    0.0005054885
   C   4    0.0092493970
   C   5    0.1065275451
   C   6    0.2928774112
   C   7    0.1891409267
   N   8   -0.1949300256
   C   9    0.2196984784
   N  10   -0.1198446163
   N  11   -0.1265707935
   N  12    0.0029882001
   S  13   -0.0078206945
   N  14    0.0810191384
   O  15    0.0414823711
   O  16   -0.5760062949


BOND ANGLES
   2    1    6  Car  Car  Car    119.996
   1    2    3  Car  Car  Car    119.996
   2    3    4  Car  Car  Car    120.003
   3    4    5  Car  Car  Car    120.001
   6    5    7  Car  Car  Car    120.004
   4    5    6  Car  Car  Car    120.001
   4    5    7  Car  Car  Car    119.996
   1    6    5  Car  Car  Car    120.003
   5    6   14  Car  Car  Ntr    120.001
   1    6   14  Car  Car  Ntr    119.996
   5    7    8  Car  Car  Nar    126.007
   5    7   11  Car  Car  Nar    125.994
   8    7   11  Nar  Car  Nar    107.999
   7    8    9  Car  Nar  Car    108.003
   7    8   12  Car  Nar   N3    128.997
   9    8   12  Car  Nar   N3    123.000
   8    9   10  Nar  Car  Nar    107.999
   8    9   13  Nar  Car   S3    126.000
  10    9   13  Nar  Car   S3    126.001
   9   10   11  Car  Nar  Nar    107.996
   7   11   10  Car  Nar  Nar    108.003
   6   14   15  Car  Ntr   O2     59.996
   6   14   16  Car  Ntr   O-     60.001
  15   14   16   O2  Ntr   O-    119.997


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