Sign In Join Free

Products Information

2-(isoquinolin-5-yloxy)acetic acid
2-(isoquinolin-5-yloxy)acetic acid
ID: BP-11795
Supplier:BroadPharm

Get a quote


SMILES:C(=O)(COc1c2c(cncc2)ccc1)O	
FORMULA: C11H9NO3
MASS: 203.1941
EXACT MASS: 203.0582432
INTERATOMIC DISTANCES

              C   1      C   2      C   3      O   4      N   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.7836     0.0000 
   C   3    1.6222     0.6010     0.0000 
   O   4    1.1058     1.0375     0.5975     0.0000 
   N   5    2.5352     1.1985     1.7995     2.1600     0.0000 
   O   6    0.5993     2.0668     2.0567     1.6228     2.5501     0.0000 
   C   7    0.6010     1.1965     1.0342     0.5959     2.0750     1.0400 
   C   8    2.3795     0.5975     1.0375     1.5829     1.0398     2.6345 
   O   9    0.5993     2.2179     1.9168     1.3264     3.0906     1.0370 
   C  10    2.7004     1.0375     1.5869     2.0750     0.6000     2.8395 
   C  11    2.6592     1.2000     1.0398     1.5863     2.0776     3.0906 
   C  12    1.9829     1.0378     1.5863     1.7960     0.6010     1.9546 
   C  13    1.5219     0.6000     1.0398     1.1985     1.0375     1.6467 
   C  14    2.1393     1.0398     0.6000     1.0378     2.1629     2.6211 
   C  15    2.7581     1.0378     1.1985     1.7960     1.5878     3.0953 

              C   7      C   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7939     0.0000 
   O   9    1.0400     2.8118     0.0000 
   C  10    2.1589     0.6010     3.1988     0.0000 
   C  11    2.0740     1.0378     2.9051     1.5863     0.0000 
   C  12    1.5837     1.2000     2.5585     1.0398     2.1626     0.0000 
   C  13    1.0375     1.0378     2.0589     1.1985     1.8000     0.5975 
   C  14    1.5826     1.1985     2.3311     1.7995     0.6010     2.0776 
   C  15    2.1571     0.6000     3.1090     1.0398     0.5975     1.8000 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    1.5878     0.0000 
   C  15    1.5865     1.0375     0.0000 



ATOMIC CHARGES
   C   1    0.4084425006
   C   2    0.0370468334
   C   3    0.1393775196
   O   4   -0.4637223903
   N   5   -0.2423162584
   O   6   -0.2414837156
   C   7    0.3186053250
   C   8    0.0220987199
   O   9   -0.2414837156
   C  10    0.0989336576
   C  11    0.0031617199
   C  12    0.0989838078
   C  13    0.0236910865
   C  14    0.0369193766
   C  15    0.0017455332


BOND ANGLES
   6    1    7 O.co2  Cac   C3    120.090
   6    1    9 O.co2  Cac O.co2    119.821
   7    1    9   C3  Cac O.co2    120.090
   3    2    8  Car  Car  Car    119.917
   3    2   13  Car  Car  Car    119.944
   8    2   13  Car  Car  Car    120.140
   2    3    4  Car  Car   O3    119.917
   2    3   14  Car  Car  Car    119.944
   4    3   14   O3  Car  Car    120.140
   3    4    7  Car   O3   C3    120.140
  10    5   12  Car  Nar  Car    119.944
   1    7    4  Cac   C3   O3    135.000
   2    8   10  Car  Car  Car    119.917
   2    8   15  Car  Car  Car    120.140
  10    8   15  Car  Car  Car    119.944
   5   10    8  Nar  Car  Car    119.944
  14   11   15  Car  Car  Car    119.917
   5   12   13  Nar  Car  Car    119.917
   2   13   12  Car  Car  Car    120.140
   3   14   11  Car  Car  Car    119.944
   8   15   11  Car  Car  Car    120.140


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