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Niflumic Acid |
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ID: B184443 CAS:4394-00-7 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(c(C(=O)O)cccn1)Nc1cc(C(F)(F)F)ccc1 FORMULA: C13H9F3N2O2
MASS: 282.2180
EXACT MASS: 282.0616122
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 N 5 C 6
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C 1 0.0000
C 2 0.7500 0.0000
C 3 2.6770 3.4101 0.0000
C 4 1.2900 0.7426 3.9320 0.0000
N 5 0.7504 1.2993 2.5707 1.4917 0.0000
C 6 2.2250 2.9750 0.7468 3.4020 1.9581 0.0000
N 7 0.7432 1.2951 2.2250 1.9705 1.2917 1.9609
C 8 1.2885 1.9727 1.9673 2.2292 0.7375 1.2843
C 9 1.4875 2.2375 1.2864 2.6811 1.2843 0.7375
O 10 1.9686 1.2822 4.6411 0.7458 2.2375 4.1356
F 11 2.5665 3.2384 0.7432 3.8565 2.6729 1.2875
F 12 3.4060 4.1451 0.7458 4.6434 3.2378 1.2935
F 13 3.3342 4.0456 0.7425 4.6111 3.2936 1.4767
O 14 1.4900 1.2875 3.8637 0.7391 1.2931 3.2384
C 15 1.2879 0.7391 3.7167 1.2875 1.9732 3.4043
C 16 2.6800 3.4125 1.2875 3.7167 2.2250 0.7432
C 17 2.5769 3.2466 1.9735 3.4051 1.9609 1.2917
C 18 1.2875 1.4900 2.6800 2.2326 1.9735 2.5748
C 19 1.9641 2.5778 2.2255 2.6780 1.2786 1.4787
C 20 1.4900 1.2875 3.4125 1.9678 2.2404 3.2450
N 7 C 8 C 9 O 10 F 11 F 12
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N 7 0.0000
C 8 1.4874 0.0000
C 9 1.2885 0.7432 0.0000
O 10 2.5774 2.9750 3.4086 0.0000
F 11 1.9568 2.2270 1.4838 4.5146 0.0000
F 12 2.9708 2.5778 1.9673 5.3621 1.2915 0.0000
F 13 2.7989 2.7084 2.0130 5.3024 0.9075 0.5695
O 14 2.2333 1.9686 2.5774 1.2885 3.9292 4.5256
C 15 1.4917 2.5764 2.6841 1.4807 3.4020 4.4625
C 16 2.5728 1.4875 1.2843 4.4625 1.9653 1.4879
C 17 2.6819 1.2885 1.4874 4.1408 2.5792 2.2383
C 18 0.7468 2.2342 1.9728 2.6785 2.2250 3.4084
C 19 2.2249 0.7375 1.2792 3.4084 2.6717 2.6785
C 20 1.2972 2.6875 2.5856 2.2233 2.9750 4.1471
F 13 O 14 C 15 C 16 C 17 C 18
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F 13 0.0000
O 14 4.5846 0.0000
C 15 4.2736 1.9637 0.0000
C 16 1.8870 3.4101 3.9348 0.0000
C 17 2.6218 2.9750 3.8649 0.7504 0.0000
C 18 3.1275 2.6820 1.2900 3.2425 3.4126 0.0000
C 19 2.9492 2.2333 3.2376 1.2859 0.7418 2.9717
C 20 3.8770 2.5750 0.7426 3.8699 3.9428 0.7500
C 19 C 20
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C 19 0.0000
C 20 3.4086 0.0000
ATOMIC CHARGES
C 1 0.1580747190
C 2 0.1130142542
C 3 0.4186193533
C 4 0.3905159581
N 5 -0.1939666920
C 6 0.0727107166
N 7 -0.2271655942
C 8 0.0720740163
C 9 0.0204081932
O 10 -0.2404476399
F 11 -0.1658571476
F 12 -0.1658571476
F 13 -0.1658571476
O 14 -0.2404476399
C 15 0.0110584688
C 16 0.0039361385
C 17 0.0012774160
C 18 0.1003797541
C 19 0.0165435667
C 20 0.0209864538
BOND ANGLES
16 6 9 Car Car Car 120.301
6 9 8 Car Car Car 120.301
20 15 2 Car Car Car 120.665
15 2 1 Car Car Car 119.746
2 15 20 Car Car Car 120.665
15 20 18 Car Car Car 119.589
9 6 16 Car Car Car 120.301
6 16 17 Car Car Car 119.717
TORSION ANGLES
4 2 1 5 0.026
4 2 1 7 179.974
15 2 1 5 179.974
15 2 1 7 0.026
11 3 6 9 0.026
11 3 6 16 179.974
12 3 6 9 179.974
12 3 6 16 0.026
13 3 6 9 179.974
13 3 6 16 0.026
10 4 2 1 179.974
10 4 2 15 0.026
14 4 2 1 0.026
14 4 2 15 179.974
8 5 1 2 179.974
8 5 1 7 0.026
3 6 9 8 179.974
16 6 9 8 0.026
18 7 1 2 0.026
18 7 1 5 179.974
9 8 5 1 0.026
19 8 5 1 179.974
6 9 8 5 179.974
6 9 8 19 0.026
20 15 2 1 0.026
20 15 2 4 179.974
6 16 17 19 0.026
16 17 19 8 0.026
20 18 7 1 0.026
17 19 8 5 179.974
17 19 8 9 0.026
15 20 18 7 0.026
2 15 20 18 0.026
3 6 16 17 179.974
9 6 16 17 0.026
CHIRAL ATOMS
C 3 is chiral: counterclockwise
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