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4-METHOXYTHIOPHENE-3-CARBOXYLIC ACID
4-METHOXYTHIOPHENE-3-CARBOXYLIC ACID
ID: BP-11253
CAS:71050-40-3
Supplier:BroadPharm

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SMILES:c1(C(=O)O)c(csc1)OC	
FORMULA: C6H6O3S
MASS: 158.1750
EXACT MASS: 158.0037651
INTERATOMIC DISTANCES

              C   1      C   2      C   3      S   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.2500     0.0000 
   C   3    1.2459     2.2268     0.0000 
   S   4    2.0239     3.2359     2.0160     0.0000 
   C   5    1.2526     2.2305     2.0167     1.2491     0.0000 
   C   6    2.0239     3.2359     1.2466     1.2500     2.0228     0.0000 
   O   7    2.1613     1.2435     2.6135     4.1629     3.3441     3.8266 
   O   8    2.1676     1.2543     3.3467     3.8280     2.6136     4.1681 
   O   9    2.2277     2.7203     1.2570     3.2344     3.2358     2.2274 
   C  10    3.3225     3.9617     2.1385     3.7716     4.1263     2.5527 

              O   7      O   8      O   9      C  10
              --------------------------------------------
   O   7    0.0000 
   O   8    2.1625     0.0000 
   O   9    2.4932     3.9697     0.0000 
   C  10    3.7042     5.2042     1.2522     0.0000 



ATOMIC CHARGES
   C   1    0.1205657065
   C   2    0.3912072926
   C   3    0.1519903773
   S   4   -0.0824684253
   C   5    0.0451947184
   C   6    0.0725287385
   O   7   -0.2404205139
   O   8   -0.2404205139
   O   9   -0.4706734231
   C  10    0.2524960427


BOND ANGLES
   2    1    3  Cac  Car  Car    126.294
   2    1    5  Cac  Car  Car    126.069
   3    1    5  Car  Car  Car    107.636
   1    2    7  Car  Cac O.co2    120.174
   1    2    8  Car  Cac O.co2    119.887
   7    2    8 O.co2  Cac O.co2    119.940
   1    3    6  Car  Car  Car    108.584
   1    3    9  Car  Car   O3    125.751
   6    3    9  Car  Car   O3    125.665
   5    4    6  Car   S2  Car    108.072
   1    5    4  Car  Car   S2    107.997
   3    6    4  Car  Car   S2    107.710
   3    9   10  Car   O3   C3    116.912


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