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3-Bromo-2-methoxy-6-methylpyridine |
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ID: 6740 CAS:717843-47-5 Supplier:SYNCHEM OHG SMILES:c1(c(nc(cc1)C)OC)Br FORMULA: C7H8BrNO
MASS: 202.0485
EXACT MASS: 200.9789259
INTERATOMIC DISTANCES
C 1 C 2 N 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.8274 0.0000
N 3 1.4310 0.8256 0.0000
C 4 1.6520 1.4313 0.8271 0.0000
C 5 1.4272 1.6525 1.4340 0.8305 0.0000
C 6 0.8229 1.4305 1.6530 1.4326 0.8240 0.0000
O 7 1.4313 0.8250 1.4297 2.1854 2.4775 2.1836
Br 8 0.8250 1.4303 2.1843 2.4770 2.1804 1.4265
C 9 1.6517 1.4289 2.1834 2.8602 2.9754 2.4745
C 10 2.4769 2.1854 1.4315 0.8250 1.4345 2.1864
O 7 Br 8 C 9 C 10
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O 7 0.0000
Br 8 1.6516 0.0000
C 9 0.8249 1.4304 0.0000
C 10 2.8612 3.3020 3.5990 0.0000
ATOMIC CHARGES
C 1 0.0876496362
C 2 0.2309300473
N 3 -0.2156284079
C 4 0.0624920555
C 5 0.0154632737
C 6 0.0125896500
O 7 -0.4557982599
Br 8 -0.0441442244
C 9 0.2542476727
C 10 0.0521985568
BOND ANGLES
8 1 2 Br Car Car 119.900
1 2 7 Car Car O3 120.036
1 2 3 Car Car Nar 119.926
3 2 7 Nar Car O3 120.038
2 7 9 Car O3 C3 120.005
2 1 8 Car Car Br 119.900
10 4 5 C3 Car Car 120.112
4 5 6 Car Car Car 119.967
7 2 3 O3 Car Nar 120.038
2 3 4 Car Nar Car 120.004
5 4 10 Car Car C3 120.112
TORSION ANGLES
8 1 2 7 0.026
8 1 2 3 179.974
6 1 2 7 179.974
6 1 2 3 0.026
1 2 7 9 0.026
3 2 7 9 179.974
2 3 4 5 0.026
2 3 4 10 179.974
3 4 5 6 0.026
10 4 5 6 179.974
1 2 3 4 0.026
7 2 3 4 179.974
4 5 6 1 0.026
5 6 1 2 0.026
5 6 1 8 179.974
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