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2-Bromo-1-indanone |
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ID: B184462 CAS:1775-27-5 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:C1(=O)c2c(CC1Br)cccc2 FORMULA: C9H7BrO
MASS: 211.0553
EXACT MASS: 209.9680268
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 O 6
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C 1 0.0000
C 2 0.7393 0.0000
C 3 0.7426 1.2017 0.0000
C 4 1.2027 0.7500 1.2017 0.0000
C 5 1.2000 1.2027 0.7426 0.7393 0.0000
O 6 0.7472 1.3200 1.3296 1.9264 1.9257 0.0000
Br 7 1.3267 1.9244 0.7458 1.9244 1.3267 1.6251
C 8 1.3574 0.7426 1.9353 1.2900 1.9033 1.6752
C 9 1.9092 1.2972 1.9385 0.7468 1.3583 2.5951
C 10 2.0053 1.2875 2.4567 1.4859 2.2139 2.4100
C 11 2.2175 1.4900 2.4580 1.2875 2.0044 2.7859
Br 7 C 8 C 9 C 10 C 11
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Br 7 0.0000
C 8 2.6396 0.0000
C 9 2.6420 1.4917 0.0000
C 10 3.1961 0.7432 1.2879 0.0000
C 11 3.1971 1.2879 0.7432 0.7417 0.0000
ATOMIC CHARGES
C 1 0.1832162189
C 2 0.0316399158
C 3 0.1229114224
C 4 -0.0180982234
C 5 0.0456096779
O 6 -0.2904464284
Br 7 -0.0729999087
C 8 0.0025538757
C 9 -0.0041380966
C 10 0.0000713377
C 11 -0.0003197913
BOND ANGLES
5 4 2 C3 Car Car 107.719
4 2 1 Car Car C2 107.719
11 9 4 Car Car Car 119.556
9 4 2 Car Car Car 120.143
9 4 5 Car Car C3 132.138
2 4 5 Car Car C3 107.719
4 5 3 Car C3 C3 108.379
4 9 11 Car Car Car 119.556
9 11 10 Car Car Car 120.301
TORSION ANGLES
4 2 1 3 0.026
4 2 1 6 179.974
8 2 1 3 179.974
8 2 1 6 0.026
5 3 1 2 0.026
5 3 1 6 179.974
7 3 1 2 179.974
7 3 1 6 0.026
9 4 2 1 179.974
9 4 2 8 0.026
5 4 2 1 0.026
5 4 2 8 179.974
4 5 3 1 0.026
4 5 3 7 179.974
10 8 2 1 179.974
10 8 2 4 0.026
11 9 4 2 0.026
11 9 4 5 179.974
11 10 8 2 0.026
9 11 10 8 0.026
2 4 5 3 0.026
9 4 5 3 179.974
4 9 11 10 0.026
CHIRAL ATOMS
C 3 is chiral: counterclockwise
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