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5-Fluoro-2-hydroxy-3-nitropyridine |
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ID: B184557 CAS:136888-20-5 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(cnc(c(c1)[N+](=O)[O-])O)F FORMULA: C5H3FN2O3
MASS: 158.0873
EXACT MASS: 158.0127702
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 1.4877 1.2896 0.7449 0.0000
C 5 1.2856 1.4881 1.2903 0.7472 0.0000
C 6 0.7408 1.2868 1.4863 1.2891 0.7419 0.0000
O 7 2.2305 1.9688 1.2899 0.7428 1.2909 1.9677
F 8 0.7428 1.2867 1.9655 2.2305 1.9639 1.2848
N 9 1.9643 2.2310 1.9693 1.2903 0.7429 1.2866
O 10 2.5741 2.6837 2.2357 1.4909 1.2885 1.9662
O 11 2.2284 2.6817 2.5782 1.9706 1.2879 1.4876
O 7 F 8 N 9 O 10 O 11
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O 7 0.0000
F 8 2.9733 0.0000
N 9 1.4905 2.5714 0.0000
O 10 1.2946 3.2378 0.7428 0.0000
O 11 2.2344 2.6768 0.7439 1.2853 0.0000
ATOMIC CHARGES
C 1 0.1655701331
C 2 0.1321323766
N 3 -0.1987108418
C 4 0.3489451005
C 5 0.3492655672
C 6 0.1116696410
O 7 -0.2584061338
F 8 -0.2023111423
N 9 0.0860791047
O 10 -0.5758776550
O 11 0.0416438500
BOND ANGLES
8 1 2 F Car Car 119.852
1 2 3 Car Car Nar 119.874
5 4 7 Car Car O3 120.070
2 1 8 Car Car F 119.852
6 5 9 Car Car Ntr 120.115
5 9 10 Car Ntr O- 120.295
5 9 11 Car Ntr O2 120.046
7 4 5 O3 Car Car 120.070
4 5 9 Car Car Ntr 119.970
4 5 6 Car Car Car 119.915
9 5 6 Ntr Car Car 120.115
5 6 1 Car Car Car 120.243
11 9 10 O2 Ntr O- 119.659
10 9 11 O- Ntr O2 119.659
TORSION ANGLES
8 1 2 3 179.974
6 1 2 3 0.026
2 3 4 7 179.974
2 3 4 5 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
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 1 179.974
4 5 6 1 0.026
5 6 1 2 0.026
5 6 1 8 179.974
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