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3-(phenoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
3-(phenoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
ID: BP-11636
Supplier:BroadPharm

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SMILES:n12cc(ccc2nnc1COc1ccccc1)C(=O)O	
FORMULA: C14H11N3O3
MASS: 269.2554
EXACT MASS: 269.0800412
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      N   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.0375     0.0000 
   C   3    0.6010     0.5975     0.0000 
   C   4    0.5996     1.6188     1.0979     0.0000 
   N   5    0.9724     1.9853     1.5654     0.5992     0.0000 
   C   6    0.6000     1.1985     1.0398     0.9694     0.9724     0.0000 
   N   7    0.9727     1.7908     1.5409     0.9709     0.6025     0.6009 
   C   8    1.1985     0.6000     1.0378     1.7890     1.9853     1.0375 
   C   9    1.5861     0.5990     1.0375     2.1322     2.5538     1.7975 
   C  10    1.0398     1.0378     1.2000     1.5380     1.5654     0.6010 
   C  11    1.1200     2.0342     1.4492     0.6010     1.0057     1.5682 
   O  12    2.0344     0.9980     1.5563     2.6162     2.9675     2.1021 
   O  13    1.3515     2.0218     1.4309     1.0416     1.5656     1.9122 
   O  14    1.9250     1.1084     1.3250     2.3871     2.8891     2.2629 
   C  15    1.9473     2.5837     2.0038     1.5869     2.0424     2.4984 
   C  16    2.3334     2.7759     2.2457     2.0791     2.5869     2.9189 
   C  17    2.2797     3.0538     2.4587     1.7995     2.1134     2.7653 
   C  18    2.8732     3.6064     3.0172     2.4006     2.6985     3.3660 
   C  19    2.9165     3.3748     2.8468     2.6173     3.0839     3.4937 
   C  20    3.1482     3.7469     3.1834     2.7514     3.1314     3.6893 

              N   7      C   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    1.6193     0.0000 
   C   9    2.3890     1.0363     0.0000 
   C  10    1.0975     0.5975     1.5832     0.0000 
   C  11    1.5216     2.3115     2.4633     2.1237     0.0000 
   O  12    2.7021     1.1297     0.5975     1.7269     3.0047     0.0000 
   O  13    2.0125     2.4326     2.3231     2.3890     0.6010     2.9069 
   O  14    2.8270     1.6259     0.6033     2.1414     2.5893     0.9987 
   C  15    2.5469     3.0209     2.8269     2.9859     1.0375     3.4212 
   C  16    3.0500     3.2834     2.8984     3.3456     1.5869     3.4938 
   C  17    2.6846     3.4316     3.3565     3.3084     1.1985     3.9433 
   C  18    3.2776     4.0101     3.8667     3.9055     1.7995     4.4606 
   C  19    3.5835     3.8845     3.4769     3.9375     2.0792     4.0690 
   C  20    3.6826     4.2118     3.9197     4.1874     2.1640     4.5168 

              O  13      O  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    2.3094     0.0000 
   C  15    0.5975     2.7236     0.0000 
   C  16    1.0375     2.6697     0.6010     0.0000 
   C  17    1.0378     3.2982     0.6000     1.0398     0.0000 
   C  18    1.5863     3.7480     1.0398     1.2000     0.6010     0.0000 
   C  19    1.5870     3.2094     1.0417     0.6011     1.2021     1.0399 
   C  20    1.7996     3.7094     1.2021     1.0399     1.0417     0.6011 

              C  19      C  20
              ----------------------
   C  19    0.0000 
   C  20    0.6000     0.0000 



ATOMIC CHARGES
   N   1   -0.2727067534
   C   2    0.0974262421
   C   3    0.0892478958
   C   4    0.1917526569
   N   5   -0.1291275319
   C   6    0.1702250354
   N   7   -0.1286117712
   C   8    0.0112549586
   C   9    0.3892095977
   C  10    0.0394769156
   C  11    0.2706345812
   O  12   -0.2404970682
   O  13   -0.4672547994
   O  14   -0.2404970682
   C  15    0.1392076552
   C  16    0.0369164721
   C  17    0.0369164721
   C  18    0.0031124715
   C  19    0.0031124715
   C  20    0.0002015668


BOND ANGLES
   3    1    4  Car  Nar  Car    132.247
   3    1    6  Car  Nar  Car    119.944
   4    1    6  Car  Nar  Car    107.809
   3    2    8  Car  Car  Car    120.140
   3    2    9  Car  Car  Cac    120.257
   8    2    9  Car  Car  Cac    119.604
   1    3    2  Nar  Car  Car    119.917
   1    4    5  Nar  Car  Nar    108.414
   1    4   11  Nar  Car   C3    137.753
   5    4   11  Nar  Car   C3    113.833
   4    5    7  Car  Nar  Nar    107.783
   1    6    7  Nar  Car  Nar    108.182
   1    6   10  Nar  Car  Car    119.944
   7    6   10  Nar  Car  Car    131.875
   5    7    6  Nar  Nar  Car    107.811
   2    8   10  Car  Car  Car    120.140
   2    9   12  Car  Cac O.co2    113.047
   2    9   14  Car  Cac O.co2    134.412
  12    9   14 O.co2  Cac O.co2    112.541
   6   10    8  Car  Car  Car    119.917
   4   11   13  Car   C3   O3    120.113
  11   13   15   C3   O3  Car    119.917
  13   15   16   O3  Car  Car    119.917
  13   15   17   O3  Car  Car    120.140
  16   15   17  Car  Car  Car    119.944
  15   16   19  Car  Car  Car    120.118
  15   17   18  Car  Car  Car    119.944
  17   18   20  Car  Car  Car    120.118
  16   19   20  Car  Car  Car    119.939
  18   20   19  Car  Car  Car    119.939


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