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6-Bromopyridine-2-carboxylic acid ethyl ester |
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ID: B184545 CAS:21190-88-5 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:n1c(C(=O)OCC)cccc1Br FORMULA: C8H8BrNO2
MASS: 230.0586
EXACT MASS: 228.9738405
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 O 5 Br 6
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N 1 0.0000
C 2 1.2875 0.0000
C 3 0.7375 0.7483 0.0000
C 4 0.7411 1.9645 1.2792 0.0000
O 5 1.9612 0.7396 1.2875 2.5667 0.0000
Br 6 1.2875 2.5750 1.9604 0.7447 3.2343 0.0000
O 7 1.4859 0.7417 1.2885 2.2270 1.2859 2.6797
C 8 1.2894 1.2956 0.7500 1.4829 1.4879 2.2275
C 9 1.4875 1.9673 1.2859 1.2879 2.2233 1.9673
C 10 1.2843 2.2270 1.4787 0.7417 2.6706 1.2864
C 11 1.2822 1.2885 1.4833 1.9587 1.9673 2.2233
C 12 1.9607 1.9648 2.2250 2.5665 2.5743 2.6728
O 7 C 8 C 9 C 10 C 11 C 12
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O 7 0.0000
C 8 1.9727 0.0000
C 9 2.5743 0.7354 0.0000
C 10 2.6758 1.2792 0.7432 0.0000
C 11 0.7483 2.2333 2.6770 2.5665 0.0000
C 12 1.2885 2.9750 3.4020 3.2307 0.7417 0.0000
ATOMIC CHARGES
N 1 -0.2321198255
C 2 0.3591500517
C 3 0.1571761175
C 4 0.1155728377
O 5 -0.2431863659
Br 6 -0.0280337928
O 7 -0.4443939345
C 8 0.0257827724
C 9 0.0038263137
C 10 0.0259993165
C 11 0.2089438277
C 12 0.0512826816
BOND ANGLES
9 8 3 Car Car Car 119.908
8 3 1 Car Car Nar 120.184
3 8 9 Car Car Car 119.908
8 9 10 Car Car Car 119.790
TORSION ANGLES
5 2 3 1 179.974
5 2 3 8 0.026
7 2 3 1 0.026
7 2 3 8 179.974
2 3 1 4 179.974
8 3 1 4 0.026
6 4 1 3 179.974
10 4 1 3 0.026
11 7 2 3 0.026
11 7 2 5 179.974
9 8 3 2 179.974
9 8 3 1 0.026
8 9 10 4 0.026
9 10 4 1 0.026
9 10 4 6 179.974
12 11 7 2 179.974
3 8 9 10 0.026
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