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2-Chloro-5-fluoro-3-picoline |
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ID: B184550 CAS:38186-84-4 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:n1c(c(cc(c1)F)C)Cl FORMULA: C6H5ClFN
MASS: 145.5620
EXACT MASS: 145.0094551
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 0.7468 0.0000
C 3 1.2864 0.7375 0.0000
C 4 1.4875 1.2864 0.7468 0.0000
C 5 0.7432 1.2875 1.4838 1.2843 0.0000
C 6 1.2843 1.4838 1.2875 0.7432 0.7375 0.0000
Cl 7 1.2875 0.7432 1.2843 1.9673 1.9653 2.2270
F 8 1.9610 2.2264 1.9678 1.2875 1.2792 0.7426
C 9 1.9673 1.2843 0.7432 1.2875 2.2270 1.9653
Cl 7 F 8 C 9
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Cl 7 0.0000
F 8 2.9696 0.0000
C 9 1.4875 2.5750 0.0000
ATOMIC CHARGES
N 1 -0.2304063630
C 2 0.1345024153
C 3 0.0088796024
C 4 0.0293405323
C 5 0.1293379048
C 6 0.1589614118
Cl 7 -0.0616718671
F 8 -0.2025376646
C 9 0.0335940282
BOND ANGLES
4 3 2 Car Car Car 120.143
3 2 1 Car Car Nar 120.143
2 3 4 Car Car Car 120.143
3 4 6 Car Car Car 119.556
TORSION ANGLES
3 2 1 5 0.026
7 2 1 5 179.974
9 3 2 1 179.974
9 3 2 7 0.026
4 3 2 1 0.026
4 3 2 7 179.974
3 4 6 5 0.026
3 4 6 8 179.974
6 5 1 2 0.026
4 6 5 1 0.026
8 6 5 1 179.974
2 3 4 6 0.026
9 3 4 6 179.974
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