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2-ethyl-6-hydroxybenzoic acid
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ID: Cs00263
CAS:59681-42-4 Supplier:Clousem SMILES:c1ccc(c(c1O)C(=O)O)CC FORMULA: C9H10O3
MASS: 166.1739
EXACT MASS: 166.0629942
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 1.5230 0.0000
C 3 2.6379 1.5230 0.0000
C 4 3.0460 2.6379 1.5230 0.0000
C 5 2.6379 3.0460 2.6379 1.5230 0.0000
C 6 1.5230 2.6379 3.0460 2.6379 1.5230 0.0000
O 7 2.6380 4.0296 4.5691 4.0296 2.6380 1.5231
C 8 4.0295 4.5690 4.0295 2.6379 1.5230 2.6380
C 9 4.5690 4.0295 2.6380 1.5230 2.6379 4.0295
C 10 5.4912 5.2758 4.0295 2.6379 3.0460 4.5690
O 11 5.2758 5.4912 4.5690 3.0460 2.6379 4.0295
O 12 4.5691 5.4913 5.2760 4.0296 2.6380 3.0461
O 7 C 8 C 9 C 10 O 11 O 12
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O 7 0.0000
C 8 3.0461 0.0000
C 9 5.2760 3.0460 0.0000
C 10 5.4913 2.6379 1.5230 0.0000
O 11 4.5691 1.5230 2.6379 1.5230 0.0000
O 12 2.6380 1.5231 4.5691 4.0296 2.6380 0.0000
ATOMIC CHARGES
C 1 0.0422287765
C 2 0.0029644392
C 3 -0.0038555860
C 4 -0.0126789591
C 5 0.1146159509
C 6 0.2017268371
O 7 -0.2863579653
C 8 0.3905458681
C 9 0.0266810700
C 10 0.0050259131
O 11 -0.2404481723
O 12 -0.2404481723
BOND ANGLES
9 4 5 C3 Car Car 119.999
4 5 6 Car Car Car 119.999
4 5 8 Car Car Cac 119.999
8 5 6 Cac Car Car 120.002
5 6 1 Car Car Car 120.000
5 6 7 Car Car O3 119.999
7 6 1 O3 Car Car 120.001
6 1 2 Car Car Car 120.001
1 6 7 Car Car O3 120.001
6 5 8 Car Car Cac 120.002
5 8 11 Car Cac O.co2 120.000
5 8 12 Car Cac O.co2 119.999
5 4 9 Car Car C3 119.999
4 9 10 Car C3 C3 120.000
12 8 11 O.co2 Cac O.co2 120.001
11 8 12 O.co2 Cac O.co2 120.001
TORSION ANGLES
6 1 2 3 0.026
1 2 3 4 0.026
2 3 4 5 0.026
2 3 4 9 179.974
3 4 5 6 0.026
3 4 5 8 179.974
9 4 5 6 179.974
9 4 5 8 0.026
4 5 6 1 0.026
4 5 6 7 179.974
8 5 6 1 179.974
8 5 6 7 0.026
5 6 1 2 0.026
7 6 1 2 179.974
4 5 8 11 0.026
4 5 8 12 179.974
6 5 8 11 179.974
6 5 8 12 0.026
3 4 9 10 179.974
5 4 9 10 0.026
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