|
Fenofibric acid |
|
|
|
ID: B187320 CAS:42017-89-0 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:C(C(=O)O)(Oc1ccc(C(=O)c2ccc(cc2)Cl)cc1)(C)C FORMULA: C17H15ClO4
MASS: 318.7516
EXACT MASS: 318.0658866
INTERATOMIC DISTANCES
C 1 C 2 C 3 O 4 C 5 C 6
------------------------------------------------------------------
C 1 0.0000
C 2 0.8290 0.0000
C 3 3.7884 4.3774 0.0000
O 4 0.8233 1.6523 3.3083 0.0000
C 5 2.9822 3.6077 0.8250 2.4833 0.0000
C 6 4.1333 4.6061 0.8233 3.7884 1.4280 0.0000
O 7 1.4337 0.8250 5.1642 2.1861 4.3774 5.4226
O 8 4.3720 5.0289 0.8233 3.7884 1.4280 1.4250
C 9 4.9583 5.4226 1.4280 4.6013 2.1821 0.8250
C 10 3.7892 4.1375 1.4292 3.6038 1.6502 0.8269
C 11 2.4833 2.9872 1.4280 2.1899 0.8233 1.6500
C 12 2.8673 3.6101 1.4321 2.1927 0.8305 2.1856
C 13 1.4280 2.1861 2.4833 0.8250 1.6583 2.9822
O 14 1.4292 0.8233 4.2968 2.1819 3.6051 4.3774
C 15 5.1602 5.4220 2.4735 5.0251 2.9733 1.6502
C 16 1.6500 2.1874 2.1899 1.4280 1.4352 2.4833
C 17 2.1856 2.9822 2.1927 1.4321 1.4393 2.8673
C 18 5.4179 5.7875 2.1802 5.1590 2.8559 1.4280
C 19 4.3734 4.6054 2.1811 4.2932 2.4735 1.4292
Cl 20 5.7937 5.9694 3.3169 5.7352 3.7963 2.4936
C 21 0.8311 1.1764 4.4471 1.1663 3.6243 4.8682
C 22 0.8305 1.1775 3.2040 1.1665 2.4487 3.4373
O 7 O 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
O 7 0.0000
O 8 5.7860 0.0000
C 9 6.2413 1.6466 0.0000
C 10 4.9625 2.1811 1.4301 0.0000
C 11 3.7933 2.1802 2.4750 1.4301 0.0000
C 12 4.3009 1.6500 2.8601 2.4807 1.4333 0.0000
C 13 2.8617 2.9822 3.7884 2.8652 1.4352 1.4393
O 14 1.4280 5.0265 5.1642 3.7925 2.8688 3.7923
C 15 6.2408 2.9710 1.4292 1.4280 2.8580 3.7841
C 16 2.9792 2.8631 3.3083 2.1913 0.8333 1.6579
C 17 3.6034 2.4833 3.6054 2.9851 1.6579 0.8333
C 18 6.6125 2.4699 0.8233 1.6500 2.9741 3.5975
C 19 5.4220 2.8542 1.6502 0.8233 2.1829 3.3040
Cl 20 6.7728 3.7963 2.2023 2.1970 3.6109 4.6143
C 21 1.2528 4.9529 5.6906 4.5810 3.2275 3.3564
C 22 1.9859 3.8758 4.2575 3.0154 1.8101 2.5521
C 13 O 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
O 14 2.4756 0.0000
C 15 4.2932 4.9625 0.0000
C 16 0.8233 2.1861 3.6038 0.0000
C 17 0.8305 3.3061 4.3748 1.4333 0.0000
C 18 4.3720 5.4226 0.8269 3.7884 4.2952 0.0000
C 19 3.6017 4.1375 0.8250 2.8652 3.7895 1.4301
Cl 20 5.0383 5.4290 0.8434 4.3072 5.1774 1.4500
C 21 1.9759 1.9825 5.9689 2.4038 2.5742 6.1921
C 22 1.2380 1.2487 4.3578 1.0166 2.0665 4.6597
C 19 Cl 20 C 21 C 22
--------------------------------------------
C 19 0.0000
Cl 20 1.4421 0.0000
C 21 5.1909 6.6168 0.0000
C 22 3.5607 4.9723 1.6616 0.0000
ATOMIC CHARGES
C 1 0.2253128430
C 2 0.4000082999
C 3 0.1955484627
O 4 -0.4718012241
C 5 0.0391496578
C 6 0.0390036910
O 7 -0.2418044038
O 8 -0.2865729262
C 9 0.0040442170
C 10 0.0040442170
C 11 0.0062910815
C 12 0.0062910815
C 13 0.1389901910
O 14 -0.2418044038
C 15 0.0576741397
C 16 0.0370151560
C 17 0.0370151560
C 18 0.0114956828
C 19 0.0114956828
Cl 20 -0.0822444460
C 21 0.0554239221
C 22 0.0554239221
BOND ANGLES
11 5 12 Car Car Car 120.150
5 12 17 Car Car Car 119.782
15 18 9 Car Car Car 120.009
18 9 6 Car Car Car 120.069
12 5 11 Car Car Car 120.150
5 11 16 Car Car Car 120.069
9 18 15 Car Car Car 120.009
18 15 19 Car Car Car 119.923
TORSION ANGLES
7 2 1 4 0.026
7 2 1 21 0.026
7 2 1 22 179.974
14 2 1 4 179.974
14 2 1 21 179.974
14 2 1 22 0.026
6 3 5 12 179.974
6 3 5 11 0.026
8 3 5 12 0.026
8 3 5 11 179.974
13 4 1 2 179.974
13 4 1 21 179.974
13 4 1 22 0.026
3 5 12 17 179.974
11 5 12 17 0.026
9 6 3 5 179.974
9 6 3 8 0.026
10 6 3 5 0.026
10 6 3 8 179.974
18 9 6 3 179.974
18 9 6 10 0.026
19 10 6 3 179.974
19 10 6 9 0.026
5 11 16 13 0.026
5 12 17 13 0.026
16 13 4 1 0.026
17 13 4 1 179.974
20 15 19 10 179.974
18 15 19 10 0.026
11 16 13 4 179.974
11 16 13 17 0.026
12 17 13 4 179.974
12 17 13 16 0.026
15 18 9 6 0.026
15 19 10 6 0.026
3 5 11 16 179.974
12 5 11 16 0.026
9 18 15 19 0.026
9 18 15 20 179.974
CHIRAL ATOMS
C 1 is chiral: counterclockwise
|