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4-GUANIDINOBENZOIC ACID HYDROCHLORIDE
4-GUANIDINOBENZOIC ACID HYDROCHLORIDE ID: API-9402
CAS:42823-46-1
Supplier:APIchem

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SMILES:OC(=O)c1ccc(N=C(N)N)cc1	ChemMol.com
FORMULA: C8H9N3O2
MASS: 179.1760
EXACT MASS: 179.0694765
INTERATOMIC DISTANCES

              O   1      O   2      N   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   N   3    4.5826     4.5826     0.0000 
   N   4    6.2450     6.0000     1.7320     0.0000 
   N   5    5.1962     4.5826     1.7321     1.7321     0.0000 
   C   6    3.6055     3.6055     1.0000     2.6457     2.0000     0.0000 
   C   7    1.7320     1.7320     3.0000     4.5826     3.4641     2.0000 
   C   8    3.0000     3.4641     1.7320     3.4641     3.0000     1.0000 
   C   9    3.4641     3.0000     1.7320     3.0000     1.7321     1.0000 
   C  10    2.0000     2.6457     2.6457     4.3589     3.6056     1.7320 
   C  11    2.6457     2.0000     2.6457     4.0000     2.6458     1.7320 
   C  12    1.0000     1.0000     4.0000     5.5678     4.3589     3.0000 
   C  13    5.2915     5.0000     1.0000     1.0000     1.0001     1.7320 
   H  14    3.3533     4.0130     1.8397     3.5192     3.3533     1.4158 
   H  15    4.0130     3.3533     1.8397     2.7431     1.2347     1.4158 
   H  16    1.7733     2.8292     3.1408     4.8708     4.2101     2.2901 
   H  17    2.8292     1.7733     3.1408     4.3433     2.8292     2.2901 
   H  18    6.7056     6.3328     2.2901     0.6201     1.8397     3.1408 
   H  19    6.4222     6.3328     1.8397     0.6200     2.2901     2.8292 
   H  20    5.7415     5.0104     2.2901     1.8397     0.6200     2.6200 
   H  21    4.6695     3.9755     1.8397     2.2901     0.6200     1.7733 
   H  22    0.6200     1.8396     5.1927     6.8428     5.7415     4.2100 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.7320     1.7320     0.0000 
   C  10    1.0000     1.0000     2.0000     0.0000 
   C  11    1.0000     2.0000     1.0000     1.7320     0.0000 
   C  12    1.0000     2.6457     2.6457     1.7320     1.7320     0.0000 
   C  13    3.6055     2.6457     2.0000     3.4641     3.0000     4.5826 
   H  14    2.2901     0.6201     2.2901     1.4158     2.6200     3.1408 
   H  15    2.2901     2.2901     0.6201     2.6200     1.4158     3.1408 
   H  16    1.4158     1.4158     2.6200     0.6201     2.2901     1.8397 
   H  17    1.4158     2.6200     1.4158     2.2901     0.6201     1.8397 
   H  18    5.0104     4.0130     3.3533     4.8708     4.3433     5.9770 
   H  19    4.8212     3.5191     3.3533     4.4726     4.3433     5.8193 
   H  20    4.0130     3.6200     2.2901     4.2100     3.1408     4.8708 
   H  21    2.9436     2.7431     1.2347     3.2069     2.0699     3.7980 
   H  22    2.2901     3.6200     4.0130     2.6200     3.1407     1.4158 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    2.8292     0.0000 
   H  15    1.7733     2.8060     0.0000 
   H  16    4.0130     1.6200     3.2401     0.0000 
   H  17    3.3533     3.2401     1.6200     2.8060     0.0000 
   H  18    1.4158     4.1078     3.0000     5.4054     4.6200     0.0000 
   H  19    1.4158     3.4641     3.1864     4.9340     4.7432     1.0739 
   H  20    1.4158     3.9666     1.7320     4.8185     3.2380     1.7320 
   H  21    1.4158     3.1865     0.6582     3.8243     2.2146     2.4522 
   H  22    5.8808     3.9665     4.5380     2.3716     3.2380     7.2920 

              H  19      H  20      H  21      H  22
              --------------------------------------------
   H  19    0.0000 
   H  20    2.4522     0.0000 
   H  21    2.8059     1.0739     0.0000 
   H  22    7.0323     6.2700     5.1962     0.0000 



ATOMIC CHARGES
   O   1   -0.4771244593
   O   2   -0.2451308139
   N   3   -0.0733857957
   N   4   -0.2889073947
   N   5   -0.2889073947
   C   6    0.1420067845
   C   7    0.0590485246
   C   8   -0.0188471978
   C   9   -0.0188471978
   C  10   -0.0444090952
   C  11   -0.0444090952
   C  12    0.3368045274
   C  13    0.3820718944
   H  14    0.0653241766
   H  15    0.0653241766
   H  16    0.0626726065
   H  17    0.0626726065
   H  18    0.2546587490
   H  19    0.2546587490
   H  20    0.2546587490
   H  21    0.2546587490
   H  22    0.2954081512


BOND ANGLES
  12    1   22   C2   O3   HO    120.001
   6    3   13  Car  Ng+   C+    120.001
  13    4   18   C+  Ng+   HC    119.997
  13    4   19   C+  Ng+   HC    120.002
  18    4   19   HC  Ng+   HC    120.001
  13    5   20   C+  Ng+   HC    120.000
  13    5   21   C+  Ng+   HC    119.998
  20    5   21   HC  Ng+   HC    120.002
   3    6    8  Ng+  Car  Car    120.001
   3    6    9  Ng+  Car  Car    120.001
   8    6    9  Car  Car  Car    119.999
  10    7   11  Car  Car  Car    119.999
  10    7   12  Car  Car   C2    120.001
  11    7   12  Car  Car   C2    120.001
   6    8   10  Car  Car  Car    120.001
   6    8   14  Car  Car   HC    120.002
  10    8   14  Car  Car   HC    119.997
   6    9   11  Car  Car  Car    120.001
   6    9   15  Car  Car   HC    120.002
  11    9   15  Car  Car   HC    119.997
   7   10    8  Car  Car  Car    120.001
   7   10   16  Car  Car   HC    120.002
   8   10   16  Car  Car   HC    119.997
   7   11    9  Car  Car  Car    120.001
   7   11   17  Car  Car   HC    120.002
   9   11   17  Car  Car   HC    119.997
   1   12    2   O3   C2   O2    119.999
   1   12    7   O3   C2  Car    120.001
   2   12    7   O2   C2  Car    120.001
   3   13    4  Ng+   C+  Ng+    120.001
   3   13    5  Ng+   C+  Ng+    120.001
   4   13    5  Ng+   C+  Ng+    119.998


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