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2-(2-aminoethyl)isoindolin-1-one
2-(2-aminoethyl)isoindolin-1-one
ID: BP-11583
Supplier:BroadPharm

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SMILES:C1(=O)N(Cc2c1cccc2)CCN	
FORMULA: C10H12N2O
MASS: 176.2151
EXACT MASS: 176.0949630
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.5993     0.0000 
   C   3    0.5995     0.9724     0.0000 
   C   4    0.9693     0.9724     0.6000     0.0000 
   C   5    0.9709     0.6026     0.9726     0.6008     0.0000 
   O   6    0.5995     1.0679     1.0666     1.5501     1.5526     0.0000 
   C   7    1.0659     0.5958     1.5501     1.5501     1.0678     1.3035 
   N   8    1.8462     1.5787     2.4264     2.5510     2.1014     1.7472 
   C   9    1.0978     1.5654     0.6010     1.0398     1.5409     1.3535 
   C  10    1.5380     1.5654     1.0398     0.6010     1.0974     2.0885 
   C  11    1.2504     1.0341     1.8336     1.9956     1.6034     1.1944 
   C  12    1.6187     1.9853     1.0375     1.1985     1.7907     1.9440 
   C  13    1.7890     1.9853     1.1985     1.0375     1.6192     2.2459 

              C   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    1.0342     0.0000 
   C   9    2.1279     2.9387     0.0000 
   C  10    2.1279     3.1426     1.2000     0.0000 
   C  11    0.5975     0.5959     2.3431     2.5942     0.0000 
   C  12    2.5758     3.4610     0.5975     1.0378     2.8665     0.0000 
   C  13    2.5758     3.5494     1.0378     0.5975     2.9727     0.6000 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   C   1    0.2490468954
   N   2   -0.2704413362
   C   3    0.0512360464
   C   4    0.0020537680
   C   5    0.1206246941
   O   6   -0.2699068072
   C   7    0.1144986317
   N   8   -0.1295067694
   C   9    0.0042514442
   C  10   -0.0024676988
   C  11    0.1307489796
   C  12    0.0001274683
   C  13   -0.0002653161


BOND ANGLES
   2    1    3  Nam   C2  Car    108.419
   2    1    6  Nam   C2   O2    125.956
   3    1    6  Car   C2   O2    125.625
   1    2    5   C2  Nam   C3    107.768
   1    2    7   C2  Nam   C3    126.231
   5    2    7   C3  Nam   C3    126.001
   1    3    4   C2  Car  Car    107.812
   1    3    9   C2  Car  Car    132.244
   4    3    9  Car  Car  Car    119.944
   3    4   10  Car  Car  Car    119.944
   3    4    5  Car  Car   C3    108.185
   5    4   10   C3  Car  Car    131.872
   2    5    4  Nam   C3  Car    107.816
   2    7   11  Nam   C3   C3    120.140
   3    9   12  Car  Car  Car    119.917
   4   10   13  Car  Car  Car    119.917
   7   11    8   C3   C3   N3    120.140
   9   12   13  Car  Car  Car    120.140
  10   13   12  Car  Car  Car    120.140


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