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2,4-Dimethoxy-5-fluoropyrimidine |
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ID: B187336 CAS:4330-22-7 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:n1c(c(cnc1OC)F)OC FORMULA: C6H7FN2O2
MASS: 158.1304
EXACT MASS: 158.0491557
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 N 5 C 6
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N 1 0.0000
C 2 0.8250 0.0000
C 3 0.8233 1.4280 0.0000
C 4 1.4280 0.8233 1.6500 0.0000
N 5 1.4250 1.6466 0.8233 1.4280 0.0000
C 6 1.6466 1.4250 1.4280 0.8233 0.8250 0.0000
F 7 2.1821 1.4280 2.4750 0.8250 2.1821 1.4280
O 8 1.4321 0.8305 2.1856 1.4333 2.4771 2.1851
O 9 1.4301 2.1835 0.8250 2.4750 1.4259 2.1807
C 10 2.1848 1.4321 2.8601 1.6538 2.9763 2.4771
C 11 1.6500 2.4750 1.4280 2.9741 2.1802 2.8559
F 7 O 8 O 9 C 10 C 11
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F 7 0.0000
O 8 1.6538 0.0000
O 9 3.3000 2.8622 0.0000
C 10 1.4333 0.8250 3.5995 0.0000
C 11 3.7803 2.9761 0.8269 3.7818 0.0000
ATOMIC CHARGES
N 1 -0.1570122277
C 2 0.2586703889
C 3 0.3227322491
C 4 0.2121831676
N 5 -0.1901244855
C 6 0.1380001890
F 7 -0.1975732564
O 8 -0.4544934772
O 9 -0.4425527408
C 10 0.2543065150
C 11 0.2558636780
BOND ANGLES
4 6 5 Car Car Nar 120.069
6 5 3 Car Nar Car 120.069
5 6 4 Nar Car Car 120.069
6 4 2 Car Car Car 119.863
TORSION ANGLES
4 2 1 3 0.026
8 2 1 3 179.974
5 3 1 2 0.026
9 3 1 2 179.974
7 4 2 1 179.974
7 4 2 8 0.026
6 4 2 1 0.026
6 4 2 8 179.974
6 5 3 1 0.026
6 5 3 9 179.974
4 6 5 3 0.026
10 8 2 1 179.974
10 8 2 4 0.026
11 9 3 1 0.026
11 9 3 5 179.974
5 6 4 2 0.026
5 6 4 7 179.974
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