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3-(1H-indol-3-yl)-2-oxopropanoic acid

3-(1H-indol-3-yl)-2-oxopropanoic acid ID: BBC/469
CAS:392-12-1
Supplier:Aronis

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SMILES:c1(c[nH]c2c1cccc2)CC(=O)C(=O)O	
FORMULA: C11H9NO3
MASS: 203.1941
EXACT MASS: 203.0582432
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    2.1458     0.0000 
   C   3    1.3301     1.3267     0.0000 
   C   4    2.3098     4.0733     2.7846     0.0000 
   C   5    3.5217     5.3906     4.1085     1.3242     0.0000 
   C   6    1.3322     2.1468     2.1544     3.5675     4.6773     0.0000 
   C   7    1.3282     3.4332     2.3667     1.3314     2.3070     2.3718 
   C   8    2.1536     1.3296     2.1557     4.4397     5.6750     1.3292 
   O   9    3.9939     6.0715     4.8954     2.3013     1.3364     4.8964 
   O  10    2.6602     3.7543     2.4458     1.3277     2.2955     3.9877 
   O  11    4.6112     6.2544     4.9300     2.3014     1.3296     5.8534 
   C  12    2.4383     3.4118     3.4727     4.3357     5.2178     1.3365 
   C  13    3.4148     2.4387     3.4727     5.7232     6.9190     2.3040 
   C  14    3.5945     3.9692     4.4042     5.6360     6.5434     2.3041 
   C  15    3.9729     3.5936     4.4048     6.2248     7.2900     2.6600 

              C   7      C   8      O   9      O  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.4416     0.0000 
   O   9    2.6657     6.0778     0.0000 
   O  10    2.2968     4.5012     3.5158     0.0000 
   O  11    3.5222     6.7330     2.3085     2.6564     0.0000 
   C  12    3.0113     2.3077     5.0917     5.0344     6.5000     0.0000 
   C  13    4.6364     1.3344     7.2004     5.8354     8.0238     2.6584 
   C  14    4.3211     2.6600     6.3863     6.2474     7.8225     1.3256 
   C  15    4.9892     2.3041     7.3315     6.5870     8.5007     2.3014 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    2.2978     0.0000 
   C  15    1.3235     1.3292     0.0000 



ATOMIC CHARGES
   C   1    0.0063704260
   N   2   -0.2441646682
   C   3    0.0950076630
   C   4    0.2564050669
   C   5    0.4222012406
   C   6    0.0156065757
   C   7    0.1041114583
   C   8    0.0810494952
   O   9   -0.2373071434
   O  10   -0.2839360741
   O  11   -0.2373071434
   C  12    0.0012424094
   C  13    0.0190876905
   C  14    0.0000886407
   C  15    0.0015443629


BOND ANGLES
   3    1    6  Car  Car  Car    108.041
   3    1    7  Car  Car   C3    125.827
   6    1    7  Car  Car   C3    126.132
   3    2    8  Car  Nar  Car    108.492
   1    3    2  Car  Car  Nar    107.735
   5    4    7  Cac   C2   C3    120.621
   7    4   10   C3   C2   O2    119.477
   5    4   10  Cac   C2   O2    119.903
   4    5    9   C2  Cac O.co2    119.758
   4    5   11   C2  Cac O.co2    120.272
   9    5   11 O.co2  Cac O.co2    119.970
   1    6    8  Car  Car  Car    108.038
   1    6   12  Car  Car  Car    132.038
   8    6   12  Car  Car  Car    119.924
   1    7    4  Car   C3   C2    120.564
   6    8   13  Car  Car  Car    119.768
   2    8    6  Nar  Car  Car    107.694
   2    8   13  Nar  Car  Car    132.539
   6   12   14  Car  Car  Car    119.882
   8   13   15  Car  Car  Car    120.196
  12   14   15  Car  Car  Car    120.194
  13   15   14  Car  Car  Car    120.036


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