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Etamsylate 2,5-dihydroxybenzenesulfonic acid - N-ethylethanamine (1:1)
Etamsylate
2,5-dihydroxybenzenesulfonic acid - N-ethylethanamine (1:1) ID: BBC/440
CAS:2624-44-4
Supplier:Aronis

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SMILES:S(=O)(=O)(c1cc(ccc1O)O)O.N(CC)CC	
FORMULA: C10H17NO5S
MASS: 263.3107
EXACT MASS: 263.0827436
INTERATOMIC DISTANCES

              S   1      C   2      C   3      C   4      O   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   C   2    1.3365     0.0000 
   C   3    2.3042     1.3194     0.0000 
   C   4    2.3148     1.3375     2.2977     0.0000 
   O   5    1.3427     1.9022     3.1958     2.0228     0.0000 
   O   6    1.3257     1.8780     2.0058     3.1881     2.6684     0.0000 
   O   7    1.3535     2.6900     3.5432     3.5532     1.9022     1.8958 
   C   8    3.5274     2.3086     2.6583     1.3256     3.3448     4.1531 
   C   9    3.5138     2.2916     1.3194     2.6534     4.1583     3.3214 
   C  10    3.9899     2.6534     2.2977     2.2916     4.2148     4.2035 
   O  11    2.6833     2.3257     3.5274     1.3428     1.6694     3.8868 
   N  12    6.0623     7.3829     8.2670     7.9790     5.9716     6.4276 
   O  13    4.6042     3.5121     2.3001     3.9925     5.4115     4.0974 
   C  14    7.3667     8.6920     9.5476     9.2982     7.2894     7.6720 
   C  15    5.3086     6.6449     7.3830     7.4203     5.4919     5.4513 
   C  16    3.9856     5.3216     6.0711     6.1244     4.2370     4.1650 
   C  17    8.2549     9.5512    10.5022    10.0207     7.9980     8.7025 

              O   7      C   8      C   9      C  10      O  11      N  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    4.8268     0.0000 
   C   9    4.8128     2.3086     0.0000 
   C  10    5.3434     1.3256     1.3375     0.0000 
   O  11    3.5605     2.3042     3.9962     3.5162     0.0000 
   N  12    4.7351     9.3045     9.5475    10.0155     7.4266     0.0000 
   O  13    5.8134     3.5341     1.3392     2.3235     5.3354    10.5028 
   C  14    6.0304    10.6238    10.8374    11.3294     8.7282     1.3195 
   C  15    3.9553     8.7303     8.6919     9.2981     7.0778     1.3194 
   C  16    2.6330     7.4267     7.3760     7.9747     5.8613     2.3041 
   C  17    6.9591    11.3399    11.7633    12.1476     9.3066     2.2917 

              O  13      C  14      C  15      C  16      C  17
              -------------------------------------------------------
   O  13    0.0000 
   C  14   11.7627     0.0000 
   C  15    9.5484     2.2917     0.0000 
   C  16    8.2598     3.5092     1.3242     0.0000 
   C  17   12.7594     1.3133     3.4969     4.5958     0.0000 



ATOMIC CHARGES
   S   1    0.1440289547
   C   2    0.1780949632
   C   3    0.0662786725
   C   4    0.2153965573
   O   5   -0.1395650549
   O   6   -0.1395650549
   O   7   -0.0425169339
   C   8    0.0467525921
   C   9    0.1973231004
   C  10    0.0453954880
   O  11   -0.2850995260
   N  12   -0.2180496187
   O  13   -0.2865237586
   C  14    0.0887430670
   C  15    0.0887430670
   C  16    0.0202817424
   C  17    0.0202817424


BOND ANGLES
   2    1    5  Car  Sac   O2     90.464
   2    1    6  Car  Sac   O2     89.727
   2    1    7  Car  Sac   O3    179.800
   5    1    6   O2  Sac   O2    179.809
   5    1    7   O2  Sac   O3     89.736
   6    1    7   O2  Sac   O3     90.073
   1    2    3  Sac  Car  Car    120.361
   1    2    4  Sac  Car  Car    119.918
   3    2    4  Car  Car  Car    119.721
   2    3    9  Car  Car  Car    120.559
   2    4    8  Car  Car  Car    120.194
   2    4   11  Car  Car   O3    120.384
   8    4   11  Car  Car   O3    119.422
   4    8   10  Car  Car  Car    119.613
   3    9   13  Car  Car   O3    119.808
   3    9   10  Car  Car  Car    119.721
  10    9   13  Car  Car   O3    120.471
   8   10    9  Car  Car  Car    120.194
  14   12   15   C3   N3   C3    120.553
  12   14   17   N3   C3   C3    121.027
  12   15   16   N3   C3   C3    121.289


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