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5-Fluoropyrimidine-4,6-diol |
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ID: API-28666 CAS:106615-61-6 Supplier:APIchem SMILES:c1nc(c(c(n1)O)F)O ChemMol.com FORMULA: C4H3FN2O2
MASS: 130.0772
EXACT MASS: 130.0178556
INTERATOMIC DISTANCES
C 1 N 2 C 3 C 4 C 5 N 6
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C 1 0.0000
N 2 1.5230 0.0000
C 3 2.6379 1.5230 0.0000
C 4 3.0460 2.6379 1.5230 0.0000
C 5 2.6379 3.0460 2.6379 1.5230 0.0000
N 6 1.5230 2.6379 3.0460 2.6379 1.5230 0.0000
O 7 4.0295 2.6379 1.5230 2.6379 4.0295 4.5690
O 8 4.0294 4.5689 4.0295 2.6379 1.5230 2.6379
F 9 4.5689 4.0294 2.6379 1.5230 2.6379 4.0295
O 7 O 8 F 9
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O 7 0.0000
O 8 5.2758 0.0000
F 9 3.0460 3.0460 0.0000
ATOMIC CHARGES
C 1 0.2045602624
N 2 -0.1833985001
C 3 0.3130878635
C 4 0.2549429073
C 5 0.3130878635
N 6 -0.1833985001
O 7 -0.2624839418
O 8 -0.2624839418
F 9 -0.1939140129
BOND ANGLES
6 1 2 Nar Car Nar 120.001
1 2 3 Car Nar Car 120.001
7 3 4 O3 Car Car 119.999
3 4 5 Car Car Car 119.999
3 4 9 Car Car F 120.000
9 4 5 F Car Car 120.001
4 5 6 Car Car Nar 119.999
4 5 8 Car Car O3 120.001
8 5 6 O3 Car Nar 120.000
2 1 6 Nar Car Nar 120.001
4 3 7 Car Car O3 119.999
6 5 8 Nar Car O3 120.000
5 4 9 Car Car F 120.001
TORSION ANGLES
6 1 2 3 0.026
1 2 3 4 0.026
1 2 3 7 179.974
2 3 4 5 0.026
2 3 4 9 179.974
7 3 4 5 179.974
7 3 4 9 0.026
3 4 5 6 0.026
3 4 5 8 179.974
9 4 5 6 179.974
9 4 5 8 0.026
4 5 6 1 0.026
8 5 6 1 179.974
2 1 6 5 0.026
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