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5-bromo-2H-3,1-benzoxazine-2,4(1H)-dione |
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ID: BBC/416 CAS:77603-45-3 Supplier:Aronis SMILES:c1(=O)oc(=O)[nH]c2c1c(Br)ccc2 FORMULA: C8H4BrNO3
MASS: 242.0263
EXACT MASS: 240.9374550
INTERATOMIC DISTANCES
C 1 O 2 C 3 C 4 N 5 C 6
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C 1 0.0000
O 2 1.3380 0.0000
C 3 1.3272 2.3125 0.0000
C 4 2.3169 1.3417 2.6735 0.0000
N 5 2.6750 2.3200 2.3220 1.3350 0.0000
C 6 2.3066 2.6664 1.3417 2.3042 1.3313 0.0000
O 7 1.3208 2.2989 2.2926 3.5224 3.9958 3.5156
C 8 2.2958 3.5196 1.3194 3.9929 3.5242 2.3056
O 9 3.5261 2.3055 4.0002 1.3267 2.3085 3.5197
Br 10 2.6466 3.9846 2.2869 4.7946 4.6090 3.5157
C 11 3.5188 3.9971 2.3086 3.5212 2.3041 1.3307
C 12 3.9791 4.7917 2.6519 4.6000 3.5105 2.2958
C 13 3.5016 4.6000 2.2875 4.7905 3.9883 2.6570
O 7 C 8 O 9 Br 10 C 11 C 12
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O 7 0.0000
C 8 2.6528 0.0000
O 9 4.6044 5.3196 0.0000
Br 10 2.2958 1.3250 6.0890 0.0000
C 11 4.6012 2.6584 4.6125 3.9834 0.0000
C 12 4.7825 2.2994 5.7913 3.5117 1.3200 0.0000
C 13 3.9707 1.3179 6.0891 2.2885 2.3029 1.3375
C 13
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C 13 0.0000
ATOMIC CHARGES
C 1 0.3509198595
O 2 -0.3714692972
C 3 0.1001197394
C 4 0.4430048231
N 5 -0.1741155151
C 6 0.0943253284
O 7 -0.2442944219
C 8 0.0422801254
O 9 -0.2206467832
Br 10 -0.0487369108
C 11 0.0195519749
C 12 0.0020578764
C 13 0.0070032012
BOND ANGLES
4 5 6 Car Nar Car 119.580
5 6 3 Nar Car Car 120.610
11 12 13 Car Car Car 120.126
12 13 8 Car Car Car 119.971
6 5 4 Car Nar Car 119.580
5 4 2 Nar Car O2 120.164
13 12 11 Car Car Car 120.126
12 11 6 Car Car Car 120.017
TORSION ANGLES
4 2 1 3 0.026
4 2 1 7 179.974
6 3 1 2 0.026
6 3 1 7 179.974
8 3 1 2 179.974
8 3 1 7 0.026
9 4 2 1 179.974
5 4 2 1 0.026
4 5 6 3 0.026
4 5 6 11 179.974
5 6 3 1 0.026
5 6 3 8 179.974
11 6 3 1 179.974
11 6 3 8 0.026
10 8 3 1 0.026
10 8 3 6 179.974
13 8 3 1 179.974
13 8 3 6 0.026
12 11 6 5 179.974
12 11 6 3 0.026
11 12 13 8 0.026
12 13 8 3 0.026
12 13 8 10 179.974
6 5 4 2 0.026
6 5 4 9 179.974
13 12 11 6 0.026
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