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2-Bromo-5-fluoro-2-nitropyrdine |
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ID: B184528 CAS:652160-72-0 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1([N+](=O)[O-])c(ncc(c1)F)Br FORMULA: C5H2BrFN2O2
MASS: 220.9840
EXACT MASS: 219.9283675
INTERATOMIC DISTANCES
C 1 N 2 C 3 N 4 C 5 O 6
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C 1 0.0000
N 2 0.8233 0.0000
C 3 0.8333 1.4352 0.0000
N 4 1.4372 2.1892 0.8269 0.0000
C 5 0.8269 1.4292 1.4372 1.6583 0.0000
O 6 1.4333 0.8284 1.6600 2.4870 2.1884 0.0000
O 7 1.4280 0.8250 2.1899 2.8652 1.6502 1.4285
C 8 1.4375 2.1908 1.6574 1.4321 0.8346 2.8708
C 9 1.6616 2.4849 1.4375 0.8305 1.4393 2.9905
Br 10 1.4393 1.6583 0.8305 1.4375 2.1946 1.4388
F 11 2.1877 2.8625 2.4807 2.1856 1.4333 3.6056
O 7 C 8 C 9 Br 10 F 11
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O 7 0.0000
C 8 2.4849 0.0000
C 9 2.9851 0.8250 0.0000
Br 10 2.4833 2.4879 2.1974 0.0000
F 11 2.9813 0.8233 1.4280 3.3112 0.0000
ATOMIC CHARGES
C 1 0.3158401721
N 2 0.0831159670
C 3 0.1846587095
N 4 -0.2287750444
C 5 0.1086223115
O 6 -0.5759524689
O 7 0.0415499367
C 8 0.1653806313
C 9 0.1293820027
Br 10 -0.0215085458
F 11 -0.2023136719
BOND ANGLES
9 4 3 Car Nar Car 120.296
4 3 1 Nar Car Car 119.923
3 4 9 Car Nar Car 120.296
4 9 8 Nar Car Car 119.782
TORSION ANGLES
6 2 1 3 0.026
6 2 1 5 179.974
7 2 1 3 179.974
7 2 1 5 0.026
4 3 1 2 179.974
4 3 1 5 0.026
10 3 1 2 0.026
10 3 1 5 179.974
9 4 3 1 0.026
9 4 3 10 179.974
8 5 1 2 179.974
8 5 1 3 0.026
9 8 5 1 0.026
11 8 5 1 179.974
4 9 8 5 0.026
4 9 8 11 179.974
3 4 9 8 0.026
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