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6-bromoquinoline |
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ID: B187291 CAS:5332-25-2 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:n1c2c(cc(cc2)Br)ccc1 FORMULA: C9H6BrN
MASS: 208.0546
EXACT MASS: 206.9683612
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 1.2750 0.0000
C 3 0.7354 0.7379 0.0000
C 4 1.9575 0.7482 1.2846 0.0000
C 5 1.2836 1.2914 0.7495 1.4882 0.0000
C 6 2.2304 1.2968 1.4950 0.7417 1.2992 0.0000
C 7 1.9673 1.4948 1.2963 1.2879 0.7504 0.7504
Br 8 2.9680 1.9709 2.2326 1.2843 1.9737 0.7376
C 9 0.7419 1.4743 1.2797 2.2225 1.9639 2.6801
C 10 1.4802 0.7439 1.2857 1.2922 1.9727 1.9736
C 11 1.2857 1.2796 1.4822 1.9633 2.2317 2.5763
C 7 Br 8 C 9 C 10 C 11
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C 7 0.0000
Br 8 1.2898 0.0000
C 9 2.5761 3.4001 0.0000
C 10 2.2387 2.5765 1.2787 0.0000
C 11 2.6841 3.2351 0.7421 0.7354 0.0000
ATOMIC CHARGES
N 1 -0.2438374584
C 2 0.0181895395
C 3 0.0813368487
C 4 0.0081923090
C 5 0.0196022637
C 6 0.0346627425
C 7 0.0082401280
Br 8 -0.0489976523
C 9 0.0988264766
C 10 0.0031054879
C 11 0.0206793147
BOND ANGLES
10 2 3 Car Car Car 120.374
2 3 1 Car Car Nar 119.857
6 4 2 Car Car Car 121.000
4 2 3 Car Car Car 119.626
4 2 10 Car Car Car 120.000
3 2 10 Car Car Car 120.374
2 10 11 Car Car Car 119.769
2 4 6 Car Car Car 121.000
4 6 7 Car Car Car 119.341
TORSION ANGLES
4 2 3 1 179.974
4 2 3 5 0.026
10 2 3 1 0.026
10 2 3 5 179.974
2 3 1 9 0.026
5 3 1 9 179.974
6 4 2 3 0.026
6 4 2 10 179.974
7 5 3 2 0.026
7 5 3 1 179.974
8 6 7 5 179.974
4 6 7 5 0.026
6 7 5 3 0.026
11 9 1 3 0.026
2 10 11 9 0.026
10 11 9 1 0.026
3 2 10 11 0.026
4 2 10 11 179.974
2 4 6 7 0.026
2 4 6 8 179.974
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