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4-Hydroxy-2-methoxy-benzoic acid |
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ID: API-9493 CAS:90111-34-5 Supplier:APIchem SMILES:c1(c(cc(cc1)O)OC)C(=O)O ChemMol.com FORMULA: C8H8O4
MASS: 168.1467
EXACT MASS: 168.0422587
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 O 6
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C 1 0.0000
C 2 0.8250 0.0000
C 3 0.8305 1.4321 0.0000
C 4 0.8233 1.4280 1.4333 0.0000
C 5 1.4280 0.8233 2.1856 1.6500 0.0000
O 6 1.4333 1.6538 0.8233 2.1851 2.4771 0.0000
C 7 1.6502 1.4292 2.4807 1.4301 0.8269 2.9790
C 8 1.4292 1.6502 2.1892 0.8269 1.4301 2.8625
O 9 1.4321 2.1848 0.8250 1.6538 2.8601 1.4280
O 10 1.4280 0.8233 1.6500 2.1802 1.4250 1.4321
O 11 2.4756 2.1819 3.3061 2.1861 1.4292 3.7845
C 12 2.1821 1.4280 2.4750 2.8559 1.6466 2.1848
C 7 C 8 O 9 O 10 O 11 C 12
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C 7 0.0000
C 8 0.8250 0.0000
O 9 2.9793 2.4807 0.0000
O 10 2.1811 2.4735 2.4750 0.0000
O 11 0.8254 1.4316 3.7869 2.8542 0.0000
C 12 2.4735 2.9733 3.3000 0.8250 2.9699 0.0000
ATOMIC CHARGES
C 1 0.1138119745
C 2 0.1482314585
C 3 0.3906887965
C 4 0.0129270901
C 5 0.0790916713
O 6 -0.2404392735
C 7 0.1987763021
C 8 0.0424469062
O 9 -0.2404392735
O 10 -0.4711054252
O 11 -0.2864628718
C 12 0.2524726447
BOND ANGLES
7 5 2 Car Car Car 120.009
5 2 1 Car Car Car 120.069
2 5 7 Car Car Car 120.009
5 7 8 Car Car Car 119.923
TORSION ANGLES
5 2 1 3 179.974
5 2 1 4 0.026
10 2 1 3 0.026
10 2 1 4 179.974
6 3 1 2 0.026
6 3 1 4 179.974
9 3 1 2 179.974
9 3 1 4 0.026
8 4 1 2 0.026
8 4 1 3 179.974
7 5 2 1 0.026
7 5 2 10 179.974
11 7 8 4 179.974
5 7 8 4 0.026
7 8 4 1 0.026
12 10 2 1 179.974
12 10 2 5 0.026
2 5 7 8 0.026
2 5 7 11 179.974
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