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5-methyl-3-phenylisoxazole-4-carboxylic acid 5-methyl-3-phenyl-4-isoxazolecarboxylic acid
5-methyl-3-phenylisoxazole-4-carboxylic acid
5-methyl-3-phenyl-4-isoxazolecarboxylic acid ID: BBC/520
CAS:1136-45-4
Supplier:Aronis

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SMILES:o1c(c(c(n1)c1ccccc1)C(=O)O)C	
FORMULA: C11H9NO3
MASS: 203.1941
EXACT MASS: 203.0582432
INTERATOMIC DISTANCES

              O   1      C   2      C   3      C   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   C   2    0.8251     0.0000 
   C   3    1.3361     0.8291     0.0000 
   C   4    1.3361     1.3385     0.8250     0.0000 
   N   5    0.8251     1.3386     1.3385     0.8291     0.0000 
   C   6    2.1360     2.1386     1.4700     0.8250     1.4736     0.0000 
   C   7    2.1360     1.4736     0.8250     1.4700     2.1386     1.7944 
   O   8    2.5263     1.7251     1.4290     2.2082     2.7522     2.6163 
   O   9    2.7498     2.2120     1.4289     1.7227     2.5290     1.6416 
   C  10    1.4710     0.8250     1.4746     2.1384     2.1382     2.9080 
   C  11    2.7473     2.5266     1.7204     1.4263     2.2096     0.8229 
   C  12    3.5154     3.3464     2.5445     2.1795     2.8985     1.4259 
   C  13    3.7660     3.7690     3.0321     2.4727     3.0346     1.6477 
   C  14    3.3405     3.5159     2.8938     2.1776     2.5433     1.4250 
   C  15    2.5218     2.7482     2.2049     1.4252     1.7205     0.8231 

              C   7      O   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    0.8250     0.0000 
   O   9    0.8250     1.4289     0.0000 
   C  10    1.8001     1.6474     2.6220     0.0000 
   C  11    1.6401     2.4274     1.1222     3.1819     0.0000 
   C  12    2.4047     3.1454     1.7382     4.0050     0.8242     0.0000 
   C  13    3.0680     3.8545     2.4957     4.5045     1.4291     0.8259 
   C  14    3.1513     3.9743     2.7685     4.3110     1.6500     1.4319 
   C  15    2.6141     3.4331     2.4279     3.5599     1.4283     1.6505 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    0.8292     0.0000 
   C  15    1.4305     0.8229     0.0000 



ATOMIC CHARGES
   O   1   -0.3575373204
   C   2    0.1611229876
   C   3    0.1332870944
   C   4    0.1289560001
   N   5   -0.0771393131
   C   6    0.0211375796
   C   7    0.3920408284
   O   8   -0.2403926749
   O   9   -0.2403926749
   C  10    0.0756070761
   C  11    0.0016046342
   C  12    0.0000499560
   C  13    0.0000012367
   C  14    0.0000499560
   C  15    0.0016046342


BOND ANGLES
   2    1    5  Car   O2  Nar    108.424
   1    2    3   O2  Car  Car    107.744
   3    2   10  Car  Car   C3    126.129
   1    2   10   O2  Car   C3    126.126
   2    3    4  Car  Car  Car    108.044
   2    3    7  Car  Car  Cac    125.975
   4    3    7  Car  Car  Cac    125.981
   3    4    6  Car  Car  Car    125.981
   3    4    5  Car  Car  Nar    108.044
   5    4    6  Nar  Car  Car    125.975
   1    5    4   O2  Nar  Car    107.744
   4    6   11  Car  Car  Car    119.896
  11    6   15  Car  Car  Car    120.393
   4    6   15  Car  Car  Car    119.711
   8    7    9 O.co2  Cac O.co2    120.003
   3    7    8  Car  Cac O.co2    120.004
   3    7    9  Car  Cac O.co2    119.992
   6   11   12  Car  Car  Car    119.925
  11   12   13  Car  Car  Car    120.004
  12   13   14  Car  Car  Car    119.784
  13   14   15  Car  Car  Car    119.963
   6   15   14  Car  Car  Car    119.931


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