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3-AMINOISONICOTINIC ACID
3-AMINOISONICOTINIC ACID
ID: BP-11256
CAS:7579-20-6
Supplier:BroadPharm

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SMILES:c1(C(=O)O)c(N)cncc1	
FORMULA: C6H6N2O2
MASS: 138.1240
EXACT MASS: 138.0429274
INTERATOMIC DISTANCES

              C   1      C   2      C   3      O   4      N   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.2500     0.0000 
   C   3    1.2543     2.1676     0.0000 
   O   4    2.1654     1.2507     3.3109     0.0000 
   N   5    2.5000     3.7500     2.1676     4.5071     0.0000 
   O   6    2.1676     1.2543     2.5000     2.1708     4.5081     0.0000 
   N   7    2.1625     2.4978     1.2435     3.7484     3.3055     2.1613 
   C   8    1.2507     2.1654     2.1708     2.5000     2.1654     3.3109 
   C   9    2.1676     3.3088     1.2500     4.3330     1.2543     3.7500 
   C  10    2.1654     3.3074     2.5050     3.7500     1.2507     4.3330 

              N   7      C   8      C   9      C  10
              --------------------------------------------
   N   7    0.0000 
   C   8    3.3054     0.0000 
   C   9    2.1613     2.5050     0.0000 
   C  10    3.7484     1.2500     2.1708     0.0000 



ATOMIC CHARGES
   C   1    0.0995369860
   C   2    0.3891612369
   C   3    0.1145360309
   O   4   -0.2405024268
   N   5   -0.2408995989
   O   6   -0.2405024268
   N   7   -0.1262097933
   C   8    0.0286237610
   C   9    0.1170658824
   C  10    0.0991903486


BOND ANGLES
   2    1    3  Cac  Car  Car    119.887
   2    1    8  Cac  Car  Car    119.982
   3    1    8  Car  Car  Car    120.131
   1    2    4  Car  Cac O.co2    119.982
   1    2    6  Car  Cac O.co2    119.887
   4    2    6 O.co2  Cac O.co2    120.131
   1    3    7  Car  Car  Npl    119.940
   1    3    9  Car  Car  Car    119.887
   7    3    9  Npl  Car  Car    120.174
   9    5   10  Car  Nar  Car    120.131
   1    8   10  Car  Car  Car    119.982
   3    9    5  Car  Car  Nar    119.887
   5   10    8  Nar  Car  Car    119.982


TORSION ANGLES
   4    2    1    3    179.974
   4    2    1    8      0.026
   6    2    1    3      0.026
   6    2    1    8    179.974
   7    3    1    2      0.026
   7    3    1    8    179.974
   9    3    1    2    179.974
   9    3    1    8      0.026
   9    5   10    8      0.026
  10    8    1    2    179.974
  10    8    1    3      0.026
   5    9    3    1      0.026
   5    9    3    7    179.974
   5   10    8    1      0.026
   3    9    5   10      0.026