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2-Bromo-3-nitro-4-picoline |
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ID: B184544 CAS:23056-45-3 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1cnc(c(c1C)[N+](=O)[O-])Br FORMULA: C6H5BrN2O2
MASS: 217.0201
EXACT MASS: 215.9534394
INTERATOMIC DISTANCES
C 1 C 2 N 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.7440 0.0000
N 3 1.2872 0.7433 0.0000
C 4 1.4875 1.2896 0.7450 0.0000
C 5 1.2855 1.4882 1.2903 0.7472 0.0000
C 6 0.7407 1.2868 1.4863 1.2890 0.7419 0.0000
Br 7 2.2304 1.9685 1.2894 0.7428 1.2914 1.9680
C 8 1.2825 1.9636 2.2280 1.9671 1.2845 0.7417
N 9 1.9638 2.2310 1.9696 1.2907 0.7428 1.2861
O 10 2.5734 2.6833 2.2356 1.4907 1.2879 1.9655
O 11 2.2264 2.6801 2.5770 1.9697 1.2867 1.4857
Br 7 C 8 N 9 O 10 O 11
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Br 7 0.0000
C 8 2.5759 0.0000
N 9 1.4922 1.4842 0.0000
O 10 1.2959 2.2269 0.7427 0.0000
O 11 2.2351 1.2861 0.7429 1.2853 0.0000
ATOMIC CHARGES
C 1 0.0225245536
C 2 0.0995276231
N 3 -0.2311659905
C 4 0.1841759614
C 5 0.3094757810
C 6 0.0511144875
Br 7 -0.0215220640
C 8 0.0375925932
N 9 0.0827001092
O 10 -0.5759615674
O 11 0.0415385128
BOND ANGLES
6 5 9 Car Car Ntr 120.049
5 9 10 Car Ntr O- 120.212
5 9 11 Car Ntr O2 119.995
5 4 7 Car Car Br 120.149
7 4 5 Br Car Car 120.149
4 5 9 Car Car Ntr 120.043
4 5 6 Car Car Car 119.908
1 6 8 Car Car C3 119.798
9 5 6 Ntr Car Car 120.049
5 6 8 Car Car C3 119.956
5 6 1 Car Car Car 120.246
8 6 1 C3 Car Car 119.798
6 1 2 Car Car Car 120.161
11 9 10 O2 Ntr O- 119.793
10 9 11 O- Ntr O2 119.793
TORSION ANGLES
4 5 9 10 0.026
4 5 9 11 179.974
6 5 9 10 179.974
6 5 9 11 0.026
7 4 5 9 0.026
7 4 5 6 179.974
3 4 5 9 179.974
3 4 5 6 0.026
1 2 3 4 0.026
9 5 6 8 0.026
9 5 6 1 179.974
4 5 6 8 179.974
4 5 6 1 0.026
8 6 1 2 179.974
5 6 1 2 0.026
6 1 2 3 0.026
2 3 4 7 179.974
2 3 4 5 0.026
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