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3-Methoxysalicylic acid |
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ID: API-42731 CAS:877-22-5 Supplier:APIchem SMILES:O(c1c(O)c(ccc1)C(=O)O)C ChemMol.com FORMULA: C8H8O4
MASS: 168.1467
EXACT MASS: 168.0422587
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 C 5 C 6
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O 1 0.0000
O 2 2.0000 0.0000
O 3 4.3590 3.0000 0.0000
O 4 3.6055 1.7320 1.7321 0.0000
C 5 2.6458 1.7320 1.7321 1.7320 0.0000
C 6 1.7321 1.0000 2.6458 2.0000 1.0000 0.0000
C 7 1.0001 1.7320 3.4641 2.9999 1.7320 1.0000
C 8 3.0000 2.6457 2.0000 2.6457 1.0000 1.7320
C 9 1.7321 2.6457 3.6055 3.6055 2.0000 1.7320
C 10 2.6458 3.0000 3.0000 3.4641 1.7320 2.0000
C 11 3.4641 2.0000 1.0001 1.0000 1.0000 1.7320
C 12 1.0000 3.0000 5.1962 4.5826 3.4641 2.6458
H 13 3.6201 3.1408 1.7732 2.8292 1.4158 2.2901
H 14 1.8397 3.1408 4.2101 4.2100 2.6200 2.2901
H 15 3.1408 3.6200 3.3533 4.0130 2.2901 2.6200
H 16 1.1766 3.0634 4.9156 4.5067 3.1995 2.5121
H 17 1.6199 3.6200 5.7415 5.1927 4.0130 3.2380
H 18 1.1766 3.0634 5.5323 4.7390 3.8121 2.9083
H 19 1.7732 0.6201 3.6201 2.2901 2.2901 1.4158
H 20 4.8708 3.3533 0.6200 1.8397 2.2901 3.1408
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 2.0000 0.0000
C 9 1.0000 1.7320 0.0000
C 10 1.7320 1.0000 1.0000 0.0000
C 11 2.6457 1.7320 2.9999 2.6457 0.0000
C 12 1.7321 3.6055 2.0000 3.0000 4.3589 0.0000
H 13 2.6200 0.6201 2.2901 1.4158 1.8397 4.2101
H 14 1.4158 2.2901 0.6201 1.4158 3.6200 1.7732
H 15 2.2901 1.4158 1.4158 0.6200 3.1407 3.3533
H 16 1.5201 3.1879 1.4956 2.4825 4.1517 0.6200
H 17 2.2901 4.0601 2.3716 3.3533 4.9339 0.6200
H 18 2.1115 4.0750 2.5558 3.5505 4.6402 0.6200
H 19 1.8397 3.1408 2.8292 3.3533 2.6200 2.7430
H 20 4.0130 2.6200 4.2100 3.6200 1.4158 5.7415
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 2.8060 0.0000
H 15 1.6200 1.6200 0.0000
H 16 3.7712 1.1752 2.7824 0.0000
H 17 4.6469 2.0000 3.6200 0.8768 0.0000
H 18 4.6901 2.3825 3.9391 1.2399 0.8768 0.0000
H 19 3.6740 3.2380 3.9665 2.9282 3.3532 2.6913
H 20 2.3715 4.8185 3.9665 5.4888 6.3006 6.0474
H 19 H 20
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H 19 0.0000
H 20 3.9666 0.0000
ATOMIC CHARGES
O 1 -0.4914356402
O 2 -0.5027517752
O 3 -0.4770409812
O 4 -0.2449960869
C 5 0.1037519420
C 6 0.1726567960
C 7 0.1620977797
C 8 -0.0439819596
C 9 -0.0162639666
C 10 -0.0572943168
C 11 0.3404824437
C 12 0.0789624194
H 13 0.0626833628
H 14 0.0655218677
H 15 0.0618941587
H 16 0.0659954491
H 17 0.0659954491
H 18 0.0659954491
H 19 0.2923179633
H 20 0.2954096460
BOND ANGLES
12 1 7 C3 O3 Car 120.001
1 7 9 O3 Car Car 119.998
7 1 12 Car O3 C3 120.001
1 12 16 O3 C3 HC 89.999
1 12 17 O3 C3 HC 179.974
1 12 18 O3 C3 HC 90.001
19 2 6 HO O3 Car 119.997
2 6 7 O3 Car Car 120.001
6 2 19 Car O3 HO 119.997
20 3 11 HO O3 C2 120.000
11 3 20 C2 O3 HO 120.000
8 5 6 Car Car Car 120.001
5 6 7 Car Car Car 119.999
11 5 6 C2 Car Car 119.999
5 6 7 Car Car Car 119.999
6 5 8 Car Car Car 120.001
5 8 10 Car Car Car 120.001
5 8 13 Car Car HC 119.997
11 5 8 C2 Car Car 120.001
5 8 10 Car Car Car 120.001
5 8 13 Car Car HC 119.997
6 5 11 Car Car C2 119.999
8 5 11 Car Car C2 120.001
13 8 10 HC Car Car 120.002
8 10 15 Car Car HC 120.001
10 8 13 Car Car HC 120.002
14 9 10 HC Car Car 120.002
9 10 15 Car Car HC 120.001
10 9 14 Car Car HC 120.002
17 12 16 HC C3 HC 90.000
18 12 16 HC C3 HC 179.974
16 12 17 HC C3 HC 90.000
18 12 17 HC C3 HC 90.000
16 12 18 HC C3 HC 179.974
17 12 18 HC C3 HC 90.000
TORSION ANGLES
12 1 7 6 179.974
12 1 7 9 0.026
7 1 12 16 0.026
7 1 12 17 0.026
7 1 12 18 179.974
19 2 6 5 179.974
19 2 6 7 0.026
20 3 11 4 0.026
20 3 11 5 179.974
8 5 6 2 179.974
8 5 6 7 0.026
11 5 6 2 0.026
11 5 6 7 179.974
6 5 8 10 0.026
6 5 8 13 179.974
11 5 8 10 179.974
11 5 8 13 0.026
6 5 11 3 179.974
6 5 11 4 0.026
8 5 11 3 0.026
8 5 11 4 179.974
2 6 7 1 0.026
2 6 7 9 179.974
5 6 7 1 179.974
5 6 7 9 0.026
1 7 9 10 179.974
1 7 9 14 0.026
6 7 9 10 0.026
6 7 9 14 179.974
5 8 10 9 0.026
5 8 10 15 179.974
13 8 10 9 179.974
13 8 10 15 0.026
7 9 10 8 0.026
7 9 10 15 179.974
14 9 10 8 179.974
14 9 10 15 0.026
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