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2,4,5-trihydroxy-7-methylanthracen-10(9H)-one
2,4,5-trihydroxy-7-methylanthracen-10(9H)-one ID: B187214
CAS:491-60-1
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C1(=O)c2c(Cc3c1c(cc(c3)C)O)cc(cc2O)O	
FORMULA: C15H12O4
MASS: 256.2534
EXACT MASS: 256.0735589
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7576     0.0000 
   C   3    0.7460     1.2959     0.0000 
   C   4    1.3040     1.5035     0.7500     0.0000 
   C   5    1.3056     0.7500     1.4946     1.3001     0.0000 
   C   6    1.3000     0.7432     1.9759     2.2467     1.2931     0.0000 
   C   7    1.2793     1.9711     0.7432     1.2951     2.2378     2.5792 
   C   8    1.5001     1.2972     1.2885     0.7442     0.7504     1.9768 
   C   9    1.9849     1.2917     2.5876     2.6987     1.4921     0.7483 
   O  10    0.7375     1.2927     1.2931     1.9804     1.9768     1.4946 
   C  11    1.9932     1.3014     2.2450     1.9834     0.7504     1.5001 
   C  12    1.9714     2.2404     1.2843     0.7370     1.9776     2.9837 
   C  13    1.9636     2.5833     1.2875     1.4900     2.6906     3.2482 
   C  14    2.2564     1.4987     2.6974     2.5959     1.2958     1.2998 
   C  15    2.2338     2.6923     1.4879     1.2875     2.5875     3.4183 
   O  16    1.4910     1.2822     2.2368     2.6932     1.9672     0.7375 
   O  17    1.4776     2.2352     1.2885     1.9727     2.6879     2.6872 
   O  18    2.9954     2.2378     3.4193     3.2564     1.9711     1.9755 
   C  19    2.9729     3.4156     2.2270     1.9630     3.2509     4.1475 

              C   7      C   8      C   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.9701     0.0000 
   C   9    3.2490     2.2425     0.0000 
   O  10    1.4829     2.2375     2.2430     0.0000 
   C  11    2.9882     1.3000     1.2967     2.5940     0.0000 
   C  12    1.4875     1.2917     3.4209     2.5774     2.5917     0.0000 
   C  13    0.7468     2.2342     3.8750     2.2296     3.4233     1.2864 
   C  14    3.4219     1.9824     0.7500     2.6997     0.7489     3.2596 
   C  15    1.2935     1.9719     3.9493     2.6843     3.2582     0.7426 
   O  16    2.6820     2.5794     1.2870     1.2958     2.2376     3.4113 
   O  17    0.7375     2.5769     3.4179     1.2876     3.4221     2.2250 
   O  18    4.1502     2.5875     1.2921     3.4221     1.2876     3.8792 
   C  19    1.9673     2.5792     4.6557     3.4050     3.8792     1.2875 

              C  13      C  14      C  15      O  16      O  17      O  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.9519     0.0000 
   C  15    0.7458     3.8833     0.0000 
   O  16    3.4116     1.9729     3.7247     0.0000 
   O  17    1.2822     3.7339     1.9646     2.5833     0.0000 
   O  18    4.6568     0.7391     4.5388     2.5791     4.4730     0.0000 
   C  19    1.2843     4.5409     0.7391     4.4638     2.5665     5.1667 

              C  19
              -----------
   C  19    0.0000 



ATOMIC CHARGES
   C   1    0.2011338334
   C   2    0.0744942026
   C   3    0.0742668289
   C   4   -0.0119040836
   C   5   -0.0084165990
   C   6    0.2016336210
   C   7    0.1981255521
   C   8    0.0531153155
   C   9    0.0840845848
   O  10   -0.2863774357
   C  11    0.0384052845
   C  12   -0.0078912723
   C  13    0.0378620363
   C  14    0.1986382752
   C  15   -0.0189720607
   O  16   -0.2863641732
   O  17   -0.2864845257
   O  18   -0.2864711243
   C  19    0.0311217403


BOND ANGLES
   2    1    3  Car   C2  Car    119.039
   2    1   10  Car   C2   O2    119.668
   3    1   10  Car   C2   O2    121.293
   1    2    5   C2  Car  Car    119.989
   1    2    6   C2  Car  Car    120.031
   5    2    6  Car  Car  Car    119.981
   1    3    4   C2  Car  Car    121.293
   1    3    7   C2  Car  Car    118.406
   4    3    7  Car  Car  Car    120.301
   3    4    8  Car  Car   C3    119.148
   3    4   12  Car  Car  Car    119.462
   8    4   12   C3  Car  Car    121.390
   2    5   11  Car  Car  Car    120.302
   2    5    8  Car  Car   C3    119.661
   8    5   11   C3  Car  Car    120.037
   2    6    9  Car  Car  Car    119.996
   2    6   16  Car  Car   O3    119.975
   9    6   16  Car  Car   O3    120.029
   3    7   13  Car  Car  Car    119.556
   3    7   17  Car  Car   O3    120.946
  13    7   17  Car  Car   O3    119.498
   4    8    5  Car   C3  Car    120.870
   6    9   14  Car  Car  Car    120.337
   5   11   14  Car  Car  Car    119.598
   4   12   15  Car  Car  Car    120.949
   7   13   15  Car  Car  Car    120.143
   9   14   18  Car  Car   O3    120.380
   9   14   11  Car  Car  Car    119.787
  11   14   18  Car  Car   O3    119.834
  13   15   19  Car  Car   C3    119.746
  12   15   13  Car  Car  Car    119.589
  12   15   19  Car  Car   C3    120.665


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