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5-Bromo-2-methoxypyridine-3-carbaldehyde |
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ID: API-29008 CAS:103058-87-3 Supplier:APIchem SMILES:Brc1cc(c(OC)nc1)C=O ChemMol.com FORMULA: C7H6BrNO2
MASS: 216.0320
EXACT MASS: 214.9581904
INTERATOMIC DISTANCES
Br 1 O 2 O 3 N 4 C 5 C 6
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Br 1 0.0000
O 2 4.0000 0.0000
O 3 3.6055 3.0000 0.0000
N 4 2.6458 1.7320 3.4641 0.0000
C 5 2.6457 1.7321 1.7320 1.7321 0.0000
C 6 3.0000 1.0000 2.6458 1.0000 1.0001 0.0000
C 7 1.7320 2.6458 2.0000 2.0000 1.0000 1.7321
C 8 1.0000 3.0000 3.0000 1.7321 1.7320 2.0000
C 9 1.7320 2.6458 3.6055 1.0001 2.0000 1.7321
C 10 3.4641 2.0000 1.0000 2.6458 1.0000 1.7321
C 11 4.5826 1.0000 4.0000 2.0000 2.6458 1.7320
H 12 1.8397 3.1408 1.7732 2.6200 1.4157 2.2901
H 13 1.8396 3.1408 4.2100 1.4158 2.6200 2.2901
H 14 4.0130 1.7732 1.4158 2.8292 1.4158 1.8397
H 15 5.0675 1.1766 4.0478 2.5557 2.9083 2.1114
H 16 5.0104 1.6199 4.6200 2.3715 3.2380 2.2900
H 17 4.1339 1.1766 4.0477 1.4955 2.5121 1.5200
C 7 C 8 C 9 C 10 C 11 H 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 1.7320 1.0000 0.0000
C 10 1.7320 2.6457 3.0000 0.0000
C 11 3.4641 3.6055 3.0000 3.0000 0.0000
H 12 0.6200 1.4158 2.2900 1.8396 4.0130 0.0000
H 13 2.2901 1.4158 0.6200 3.6200 3.3533 2.8059
H 14 2.2901 3.1408 3.3533 0.6201 2.7430 2.4522
H 15 3.8121 4.0750 3.5505 3.0634 0.6200 4.3170
H 16 4.0130 4.0601 3.3533 3.6200 0.6200 4.5801
H 17 3.1995 3.1879 2.4825 3.0634 0.6200 3.7869
H 13 H 14 H 15 H 16 H 17
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H 13 0.0000
H 14 3.9665 0.0000
H 15 3.9391 2.6913 0.0000
H 16 3.6200 3.3532 0.8768 0.0000
H 17 2.7824 2.9282 1.2399 0.8768 0.0000
ATOMIC CHARGES
Br 1 -0.0487068649
O 2 -0.4791865132
O 3 -0.2955202180
N 4 -0.2196430258
C 5 0.0766570727
C 6 0.2249808598
C 7 -0.0309553577
C 8 0.0368478707
C 9 0.0453706453
C 10 0.1553284644
C 11 0.0804282609
H 12 0.0637547259
H 13 0.0841891620
H 14 0.1083158529
H 15 0.0660463550
H 16 0.0660463550
H 17 0.0660463550
BOND ANGLES
11 2 6 C3 O3 Car 119.999
6 2 11 Car O3 C3 119.999
2 11 15 O3 C3 HC 90.001
2 11 16 O3 C3 HC 179.974
2 11 17 O3 C3 HC 89.999
9 4 6 Car Nar Car 119.998
6 4 9 Car Nar Car 119.998
4 9 13 Nar Car HC 119.998
7 5 6 Car Car Car 120.001
10 5 6 C2 Car Car 119.998
6 5 7 Car Car Car 120.001
5 7 8 Car Car Car 120.001
5 7 12 Car Car HC 119.998
10 5 7 C2 Car Car 120.001
5 7 8 Car Car Car 120.001
5 7 12 Car Car HC 119.998
6 5 10 Car Car C2 119.998
5 10 14 Car C2 HC 119.997
7 5 10 Car Car C2 120.001
5 10 14 Car C2 HC 119.997
12 7 8 HC Car Car 120.002
7 8 9 Car Car Car 120.001
8 7 12 Car Car HC 120.002
16 11 15 HC C3 HC 90.000
17 11 15 HC C3 HC 179.974
15 11 16 HC C3 HC 90.000
17 11 16 HC C3 HC 90.000
15 11 17 HC C3 HC 179.974
16 11 17 HC C3 HC 90.000
TORSION ANGLES
11 2 6 4 0.026
11 2 6 5 179.974
6 2 11 15 179.974
6 2 11 16 0.026
6 2 11 17 0.026
9 4 6 2 179.974
9 4 6 5 0.026
6 4 9 8 0.026
6 4 9 13 179.974
7 5 6 2 179.974
7 5 6 4 0.026
10 5 6 2 0.026
10 5 6 4 179.974
6 5 7 8 0.026
6 5 7 12 179.974
10 5 7 8 179.974
10 5 7 12 0.026
6 5 10 3 179.974
6 5 10 14 0.026
7 5 10 3 0.026
7 5 10 14 179.974
5 7 8 1 179.974
5 7 8 9 0.026
12 7 8 1 0.026
12 7 8 9 179.974
1 8 9 4 179.974
1 8 9 13 0.026
7 8 9 4 0.026
7 8 9 13 179.974
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