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5-trifluoromethylinicotinic acid |
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ID: API-9335 CAS:131747-40-5 Supplier:APIchem SMILES:FC(F)(F)c1cc(cnc1)C(=O)O ChemMol.com FORMULA: C7H4F3NO2
MASS: 191.1074
EXACT MASS: 191.0194130
INTERATOMIC DISTANCES
F 1 F 2 F 3 O 4 O 5 N 6
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F 1 0.0000
F 2 1.4142 0.0000
F 3 1.4142 2.0000 0.0000
O 4 5.2915 4.8440 4.0664 0.0000
O 5 4.3589 4.3814 2.9671 1.7320 0.0000
N 6 3.6055 2.5036 3.1196 3.0000 3.4641 0.0000
C 7 2.0000 1.4142 1.4142 3.4641 3.0000 1.7320
C 8 2.6458 2.3942 1.5060 2.6457 2.0000 2.0000
C 9 3.6056 3.1197 2.5036 1.7320 1.7320 1.7321
C 10 1.0000 1.0000 1.0000 4.3589 3.6056 2.6457
C 11 2.6457 1.5060 2.3942 3.6056 3.6055 1.0000
C 12 4.0000 3.1623 3.1623 2.0000 2.6458 1.0000
C 13 4.3589 4.0576 3.0880 1.0000 1.0000 2.6458
H 14 2.6009 2.6815 1.2564 2.8292 1.7732 2.6200
H 15 2.6008 1.2564 2.6814 4.2100 4.2100 1.4158
H 16 4.6200 3.7556 3.7556 1.7733 2.8292 1.4158
H 17 5.7745 5.4095 4.4929 0.6200 1.8397 3.6200
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.0001 0.0000
C 9 1.7321 1.0000 0.0000
C 10 1.0000 1.7321 2.6458 0.0000
C 11 1.0000 1.7321 2.0000 1.7320 0.0000
C 12 2.0000 1.7321 1.0001 3.0000 1.7320 0.0000
C 13 2.6458 1.7320 1.0000 3.4641 3.0000 1.7321
H 14 1.4158 0.6200 1.4158 1.8397 2.2901 2.2901
H 15 1.4157 2.2901 2.6200 1.8396 0.6200 2.2900
H 16 2.6200 2.2901 1.4158 3.6200 2.2901 0.6200
H 17 4.0130 3.1407 2.2900 4.8708 4.2100 2.6200
C 13 H 14 H 15 H 16 H 17
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C 13 0.0000
H 14 1.8397 0.0000
H 15 3.6200 2.8059 0.0000
H 16 1.8397 2.8059 2.8059 0.0000
H 17 1.4158 3.2380 4.8184 2.3716 0.0000
ATOMIC CHARGES
F 1 -0.1658457784
F 2 -0.1658457784
F 3 -0.1658457784
O 4 -0.4770908287
O 5 -0.2450765371
N 6 -0.2618939620
C 7 0.0736193319
C 8 -0.0331918348
C 9 0.0773963673
C 10 0.4188326216
C 11 0.0392342238
C 12 0.0415428239
C 13 0.3382901417
H 14 0.0632064843
H 15 0.0834964389
H 16 0.0837633114
H 17 0.2954087531
BOND ANGLES
17 4 13 HO O3 C2 120.002
13 4 17 C2 O3 HO 120.002
12 6 11 Car Nar Car 120.001
6 11 15 Nar Car HC 120.002
11 6 12 Car Nar Car 120.001
6 12 16 Nar Car HC 120.001
10 7 8 C3 Car Car 119.998
7 8 9 Car Car Car 119.998
7 8 14 Car Car HC 120.000
11 7 8 Car Car Car 120.001
7 8 9 Car Car Car 119.998
7 8 14 Car Car HC 120.000
8 7 10 Car Car C3 119.998
11 7 10 Car Car C3 120.001
8 7 11 Car Car Car 120.001
7 11 15 Car Car HC 119.998
10 7 11 C3 Car Car 120.001
7 11 15 Car Car HC 119.998
14 8 9 HC Car Car 120.002
8 9 12 Car Car Car 119.998
8 9 13 Car Car C2 120.001
9 8 14 Car Car HC 120.002
13 9 12 C2 Car Car 120.001
9 12 16 Car Car HC 119.998
12 9 13 Car Car C2 120.001
TORSION ANGLES
17 4 13 5 0.026
17 4 13 9 179.974
12 6 11 7 0.026
12 6 11 15 179.974
11 6 12 9 0.026
11 6 12 16 179.974
10 7 8 9 179.974
10 7 8 14 0.026
11 7 8 9 0.026
11 7 8 14 179.974
8 7 10 1 180.000
8 7 10 2 179.974
8 7 10 3 0.026
11 7 10 1 180.000
11 7 10 2 0.026
11 7 10 3 179.974
8 7 11 6 0.026
8 7 11 15 179.974
10 7 11 6 179.974
10 7 11 15 0.026
7 8 9 12 0.026
7 8 9 13 179.974
14 8 9 12 179.974
14 8 9 13 0.026
8 9 12 6 0.026
8 9 12 16 179.974
13 9 12 6 179.974
13 9 12 16 0.026
8 9 13 4 179.974
8 9 13 5 0.026
12 9 13 4 0.026
12 9 13 5 179.974
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