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5-bromo-3-methyl-1H-pyrazolo[3,4-b]pyridine |
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ID: B203975 CAS:885223-65-4 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(cnc2c(c1)c(n[nH]2)C)Br FORMULA: C7H6BrN3
MASS: 212.0466
EXACT MASS: 210.9745092
INTERATOMIC DISTANCES
C 1 C 2 N 3 C 4 C 5 C 6
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C 1 0.0000
C 2 1.2500 0.0000
N 3 2.1654 1.2507 0.0000
C 4 2.5013 2.1666 1.2507 0.0000
C 5 2.1666 2.5013 2.1654 1.2500 0.0000
C 6 1.2507 2.1654 2.5000 2.1654 1.2507 0.0000
N 7 3.7325 3.3764 2.2832 1.2491 2.0228 3.2055
N 8 4.1350 4.1350 3.2539 2.0200 2.0200 3.2539
C 9 3.3764 3.7325 3.2055 2.0228 1.2491 2.2832
C 10 4.2422 4.8204 4.4249 3.2692 2.3342 3.0168
Br 11 1.2508 2.1655 3.3083 3.7521 3.3096 2.1667
N 7 N 8 C 9 C 10 Br 11
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N 7 0.0000
N 8 1.2502 0.0000
C 9 2.0250 1.2502 0.0000
C 10 3.1705 2.0986 1.2507 0.0000
Br 11 4.9810 5.3198 4.4439 5.1327 0.0000
ATOMIC CHARGES
C 1 0.0538584091
C 2 0.1072667740
N 3 -0.2230452730
C 4 0.1848795950
C 5 0.0533617980
C 6 0.0125992456
N 7 -0.1287623018
N 8 -0.1508195300
C 9 0.0839376178
C 10 0.0541037591
Br 11 -0.0473800938
BOND ANGLES
11 1 2 Br Car Car 119.980
1 2 3 Car Car Nar 119.982
7 4 5 Nar Car Car 108.072
4 5 6 Car Car Car 119.982
5 4 7 Car Car Nar 108.072
4 7 8 Car Nar Nar 107.845
10 9 5 C3 Car Car 138.055
9 5 6 Car Car Car 131.945
5 9 10 Car Car C3 138.055
2 1 11 Car Car Br 119.980
TORSION ANGLES
6 1 2 3 0.026
11 1 2 3 179.974
1 2 3 4 0.026
2 3 4 5 0.026
2 3 4 7 179.974
3 4 5 6 0.026
3 4 5 9 179.974
7 4 5 6 179.974
7 4 5 9 0.026
4 5 6 1 0.026
9 5 6 1 179.974
5 6 1 2 0.026
5 6 1 11 179.974
3 4 7 8 179.974
5 4 7 8 0.026
4 7 8 9 0.026
7 8 9 5 0.026
7 8 9 10 179.974
8 9 5 4 0.026
8 9 5 6 179.974
10 9 5 4 179.974
10 9 5 6 0.026
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