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4,5-Diethoxy-2-nitrobenzoic acid
4,5-Diethoxy-2-nitrobenzoic acid ID: API-28894
CAS:103796-34-5
Supplier:APIchem

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SMILES:CCOc1c(OCC)cc(c(c1)C(=O)O)[N+](=O)[O-]	ChemMol.com
FORMULA: C11H13NO6
MASS: 255.2240
EXACT MASS: 255.0742871
INTERATOMIC DISTANCES

              C   1      C   2      O   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8250     0.0000 
   O   3    1.4290     0.8250     0.0000 
   C   4    2.1828     1.4290     0.8250     0.0000 
   C   5    2.8579     2.1827     1.4289     0.8249     0.0000 
   O   6    2.9746     2.4750     1.6500     1.4289     0.8250     0.0000 
   C   7    2.4750     2.1827     1.4289     1.6500     1.4290     0.8250 
   C   8    2.9746     2.8579     2.1827     2.4750     2.1828     1.4290 
   C   9    3.5961     2.8579     2.1827     1.4289     0.8250     1.4290 
   C  10    3.7806     2.9746     2.4750     1.6500     1.4289     2.1827 
   C  11    3.3000     2.4750     2.1828     1.4290     1.6500     2.4750 
   C  12    2.4750     1.6500     1.4290     0.8250     1.4289     2.1827 
   C  13    3.7806     2.9746     2.8579     2.1828     2.4750     3.3000 
   O  14    3.5961     2.8579     2.9746     2.4750     2.9745     3.7806 
   O  15    4.5934     3.7806     3.5961     2.8579     2.9746     3.7806 
   N  16    4.5934     3.7806     3.3000     2.4750     2.1827     2.8579 
   O  17    5.1521     4.3655     3.7806     2.9746     2.4750     2.9746 
   O  18    4.9500     4.1250     3.7806     2.9746     2.8579     3.5961 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8250     0.0000 
   C   9    2.1828     2.8579     0.0000 
   C  10    2.8579     3.5961     0.8249     0.0000 
   C  11    2.9746     3.7806     1.4289     0.8250     0.0000 
   C  12    2.4750     3.3000     1.6500     1.4290     0.8250     0.0000 
   C  13    3.7806     4.5934     2.1827     1.4290     0.8250     1.4290 
   O  14    4.1250     4.9500     2.8578     2.1827     1.4289     1.6500 
   O  15    4.3655     5.1522     2.4750     1.6501     1.4290     2.1828 
   N  16    3.5961     4.2868     1.4289     0.8250     1.4290     2.1828 
   O  17    3.7806     4.3655     1.6500     1.4289     2.1827     2.8579 
   O  18    4.2868     5.0183     2.1827     1.4290     1.6500     2.4750 

              C  13      O  14      O  15      N  16      O  17      O  18
              ------------------------------------------------------------------
   C  13    0.0000 
   O  14    0.8249     0.0000 
   O  15    0.8250     1.4289     0.0000 
   N  16    1.6501     2.4750     1.4290     0.0000 
   O  17    2.4750     3.2999     2.1827     0.8249     0.0000 
   O  18    1.4290     2.1827     0.8250     0.8250     1.4289     0.0000 




ATOMIC CHARGES
   C   1    0.0511667249
   C   2    0.2056773325
   O   3   -0.4723976803
   C   4    0.1728228952
   C   5    0.1783379704
   O   6   -0.4721948357
   C   7    0.2056812677
   C   8    0.0511667426
   C   9    0.1154350582
   C  10    0.2995305940
   C  11    0.1520527187
   C  12    0.0528327319
   C  13    0.3938011827
   O  14   -0.2403229651
   O  15   -0.2403229651
   N  16    0.0812520658
   O  17   -0.5760040431
   O  18    0.0414852047


BOND ANGLES
   1    2    3   C3   C3   O3    119.999
   2    3    4   C3   O3  Car    119.999
   3    4    5   O3  Car  Car    120.002
   3    4   12   O3  Car  Car    119.999
   5    4   12  Car  Car  Car    119.999
   4    5    6  Car  Car   O3    119.999
   4    5    9  Car  Car  Car    120.002
   6    5    9   O3  Car  Car    119.999
   5    6    7  Car   O3   C3    119.999
   6    7    8   O3   C3   C3    119.999
   5    9   10  Car  Car  Car    120.002
   9   10   11  Car  Car  Car    119.999
   9   10   16  Car  Car  Ntr    120.002
  11   10   16  Car  Car  Ntr    119.999
  10   11   12  Car  Car  Car    119.999
  10   11   13  Car  Car  Cac    120.002
  12   11   13  Car  Car  Cac    119.999
   4   12   11  Car  Car  Car    119.999
  11   13   14  Car  Cac O.co2    119.999
  11   13   15  Car  Cac O.co2    119.999
  14   13   15 O.co2  Cac O.co2    120.002
  10   16   17  Car  Ntr   O-    120.002
  10   16   18  Car  Ntr   O2    119.999
  17   16   18   O-  Ntr   O2    119.999


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