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2-Fluoropyridine-5-carboxaldehyde |
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ID: API-22408 CAS:677728-92-6 Supplier:APIchem SMILES:Fc1ncc(cc1)C=O ChemMol.com FORMULA: C6H4FNO
MASS: 125.1005
EXACT MASS: 125.0276920
INTERATOMIC DISTANCES
F 1 O 2 N 3 C 4 C 5 C 6
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F 1 0.0000
O 2 4.5826 0.0000
N 3 1.7320 3.0000 0.0000
C 4 3.0000 1.7320 1.7321 0.0000
C 5 2.6457 2.6458 2.0000 1.0001 0.0000
C 6 1.7320 3.4641 1.7320 1.7321 1.0000 0.0000
C 7 2.6458 2.0000 1.0001 1.0000 1.7321 2.0000
C 8 1.0000 3.6055 1.0000 2.0000 1.7320 1.0000
C 9 4.0000 1.0000 2.6458 1.0000 1.7321 2.6458
H 10 3.1407 2.8292 2.6200 1.4158 0.6200 1.4158
H 11 1.8397 4.0130 2.2900 2.2901 1.4157 0.6200
H 12 3.1408 1.7732 1.4158 1.4158 2.2901 2.6200
H 13 4.3433 1.4158 3.1408 1.4158 1.8397 2.8292
C 7 C 8 C 9 H 10 H 11 H 12
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C 7 0.0000
C 8 1.7321 0.0000
C 9 1.7320 3.0000 0.0000
H 10 2.2901 2.2901 1.8397 0.0000
H 11 2.6200 1.4158 3.1408 1.6199 0.0000
H 12 0.6200 2.2901 1.8397 2.8059 3.2400 0.0000
H 13 2.2901 3.3533 0.6200 1.7321 3.2380 2.4522
H 13
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H 13 0.0000
ATOMIC CHARGES
F 1 -0.1839061849
O 2 -0.2956494974
N 3 -0.2269226538
C 4 0.0324438480
C 5 -0.0458431826
C 6 -0.0066136421
C 7 0.0408352679
C 8 0.2132182835
C 9 0.1516509901
H 10 0.0626228901
H 11 0.0662403139
H 12 0.0837357133
H 13 0.1081878541
BOND ANGLES
8 3 7 Car Nar Car 120.001
3 7 12 Nar Car HC 120.000
7 3 8 Car Nar Car 120.001
7 4 5 Car Car Car 119.998
4 5 6 Car Car Car 120.001
4 5 10 Car Car HC 119.998
9 4 5 C2 Car Car 120.001
4 5 6 Car Car Car 120.001
4 5 10 Car Car HC 119.998
5 4 7 Car Car Car 119.998
4 7 12 Car Car HC 120.002
9 4 7 C2 Car Car 120.001
4 7 12 Car Car HC 120.002
5 4 9 Car Car C2 120.001
4 9 13 Car C2 HC 120.001
7 4 9 Car Car C2 120.001
4 9 13 Car C2 HC 120.001
10 5 6 HC Car Car 120.001
5 6 8 Car Car Car 120.001
5 6 11 Car Car HC 119.998
6 5 10 Car Car HC 120.001
11 6 8 HC Car Car 120.002
8 6 11 Car Car HC 120.002
TORSION ANGLES
8 3 7 4 0.026
8 3 7 12 179.974
7 3 8 1 179.974
7 3 8 6 0.026
7 4 5 6 0.026
7 4 5 10 179.974
9 4 5 6 179.974
9 4 5 10 0.026
5 4 7 3 0.026
5 4 7 12 179.974
9 4 7 3 179.974
9 4 7 12 0.026
5 4 9 2 179.974
5 4 9 13 0.026
7 4 9 2 0.026
7 4 9 13 179.974
4 5 6 8 0.026
4 5 6 11 179.974
10 5 6 8 179.974
10 5 6 11 0.026
5 6 8 1 179.974
5 6 8 3 0.026
11 6 8 1 0.026
11 6 8 3 179.974
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