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5-Fluoro-nicotinic acid |
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ID: B187306 CAS:402-66-4 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(C(=O)O)cc(F)cnc1 FORMULA: C6H4FNO2
MASS: 141.0999
EXACT MASS: 141.0226066
INTERATOMIC DISTANCES
C 1 C 2 N 3 C 4 O 5 C 6
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C 1 0.0000
C 2 0.7675 0.0000
N 3 1.2894 1.9912 0.0000
C 4 0.7354 1.3002 1.4875 0.0000
O 5 1.3056 0.7375 2.5949 1.5050 0.0000
C 6 0.7500 1.3164 0.7375 1.2859 1.9886 0.0000
C 7 1.2875 1.9881 1.2956 0.7463 2.2512 1.4900
O 8 1.3125 0.7567 2.2492 1.9842 1.2993 1.5117
F 9 1.9853 2.6170 1.9741 1.3168 2.7291 2.2425
C 10 1.4879 2.2554 0.7504 1.2885 2.7023 1.2875
C 7 O 8 F 9 C 10
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C 7 0.0000
O 8 2.6000 0.0000
F 9 0.7530 3.2854 0.0000
C 10 0.7458 2.7049 1.2827 0.0000
ATOMIC CHARGES
C 1 0.1011107094
C 2 0.3893332224
N 3 -0.2397475409
C 4 0.0393963456
O 5 -0.2404952732
C 6 0.1055865424
C 7 0.1594274330
O 8 -0.2404952732
F 9 -0.2025251145
C 10 0.1284089491
BOND ANGLES
7 10 3 Car Car Nar 119.982
10 3 6 Car Nar Car 119.834
3 10 7 Nar Car Car 119.982
10 7 4 Car Car Car 119.430
TORSION ANGLES
5 2 1 4 0.026
5 2 1 6 179.974
8 2 1 4 179.974
8 2 1 6 0.026
10 3 6 1 0.026
7 4 1 2 179.974
7 4 1 6 0.026
3 6 1 2 179.974
3 6 1 4 0.026
9 7 4 1 179.974
10 7 4 1 0.026
7 10 3 6 0.026
3 10 7 4 0.026
3 10 7 9 179.974
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