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2-Fluoro-3-nitro-4-picoline |
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ID: B184561 CAS:19346-43-1 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1cnc(c(c1C)[N+](=O)[O-])F FORMULA: C6H5FN2O2
MASS: 156.1145
EXACT MASS: 156.0335056
INTERATOMIC DISTANCES
C 1 C 2 N 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.7441 0.0000
N 3 1.2873 0.7433 0.0000
C 4 1.4877 1.2896 0.7450 0.0000
C 5 1.2856 1.4882 1.2903 0.7472 0.0000
C 6 0.7408 1.2869 1.4864 1.2891 0.7419 0.0000
F 7 2.2269 1.9647 1.2857 0.7392 1.2888 1.9650
C 8 1.2829 1.9639 2.2280 1.9668 1.2840 0.7416
N 9 1.9601 2.2274 1.9665 1.2881 0.7392 1.2824
O 10 2.5699 2.6796 2.2321 1.4872 1.2843 1.9621
O 11 2.2283 2.6817 2.5782 1.9705 1.2878 1.4875
F 7 C 8 N 9 O 10 O 11
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F 7 0.0000
C 8 2.5728 0.0000
N 9 1.4904 1.4806 0.0000
O 10 1.2945 2.2233 0.7428 0.0000
O 11 2.2343 1.2872 0.7439 1.2832 0.0000
ATOMIC CHARGES
C 1 0.0226487137
C 2 0.1013631084
N 3 -0.2113069374
C 4 0.2916826210
C 5 0.3311530376
C 6 0.0530237564
F 7 -0.1765271217
C 8 0.0376590849
N 9 0.0846175384
O 10 -0.5759131243
O 11 0.0415993230
BOND ANGLES
5 4 7 Car Car F 120.232
6 5 9 Car Car Ntr 119.958
5 9 10 Car Ntr O- 120.138
5 9 11 Car Ntr O2 120.527
1 6 8 Car Car C3 119.871
7 4 5 F Car Car 120.232
4 5 9 Car Car Ntr 120.127
4 5 6 Car Car Car 119.915
9 5 6 Ntr Car Car 119.958
5 6 8 Car Car C3 119.885
5 6 1 Car Car Car 120.243
8 6 1 C3 Car Car 119.871
6 1 2 Car Car Car 120.149
11 9 10 O2 Ntr O- 119.335
10 9 11 O- Ntr O2 119.335
TORSION ANGLES
6 1 2 3 0.026
4 5 9 10 0.026
4 5 9 11 179.974
6 5 9 10 179.974
6 5 9 11 0.026
2 3 4 7 179.974
2 3 4 5 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
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