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Propafenone |
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ID: B184441 CAS:54063-53-5 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(C(=O)CCc2ccccc2)c(OCC(O)CNCCC)cccc1 FORMULA: C21H27NO3
MASS: 341.4440
EXACT MASS: 341.1990937
INTERATOMIC DISTANCES
C 1 C 2 C 3 O 4 O 5 C 6
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C 1 0.0000
C 2 0.8254 0.0000
C 3 0.8250 1.4316 0.0000
O 4 1.4280 1.6542 0.8233 0.0000
O 5 1.4295 0.8250 2.1847 2.4792 0.0000
C 6 1.4251 0.8192 1.6529 1.4388 1.4229 0.0000
C 7 2.1821 2.4792 1.4280 0.8250 3.3042 2.1939
C 8 2.8601 2.9802 2.1856 1.4321 3.7868 2.4875
C 9 2.1793 1.4250 2.4762 2.1896 1.6461 0.8233
N 10 3.7841 3.6034 3.3040 2.4807 4.2959 2.8730
C 11 2.8583 2.1835 2.9785 2.4833 2.4766 1.4333
O 12 3.5978 3.7859 2.8601 2.1848 4.5992 3.3125
C 13 0.8269 1.4292 1.4301 2.1829 1.6487 2.1787
C 14 2.9763 2.8637 2.4771 1.6538 3.6034 2.1966
C 15 1.4301 2.1861 0.8269 1.4292 2.8596 2.4798
C 16 4.1273 3.7869 3.7831 2.9790 4.3744 2.9880
C 17 3.5883 2.8500 3.7768 3.3016 2.9676 2.1777
C 18 2.9715 2.4729 2.8583 2.1875 2.9736 1.6538
C 19 4.9485 4.5955 4.5925 3.7818 5.1569 3.7895
C 20 1.4292 2.1819 1.6502 2.4735 2.4720 2.8542
C 21 5.4071 4.9506 5.1499 4.3654 5.4137 4.1314
C 22 1.6502 2.4756 1.4292 2.1811 2.9732 2.9745
C 23 3.7737 3.2941 3.5927 2.8583 3.7760 2.4750
C 24 4.2751 3.5840 4.3587 3.7796 3.7685 2.8500
C 25 4.3615 3.7764 4.2876 3.6017 4.1206 2.9756
C 7 C 8 C 9 N 10 C 11 O 12
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C 7 0.0000
C 8 0.8305 0.0000
C 9 2.8668 2.9843 0.0000
N 10 2.1892 1.4292 2.9893 0.0000
C 11 2.9850 2.8668 0.8305 2.4875 0.0000
O 12 1.4321 0.8250 3.7910 1.6502 3.6060 0.0000
C 13 2.8580 3.6000 2.8542 4.5987 3.5973 4.2901
C 14 1.4333 0.8233 2.4875 0.8269 2.1939 1.4280
C 15 1.6502 2.4807 3.3031 3.7871 3.7872 2.9793
C 16 2.8625 2.1811 2.8730 0.8233 2.1953 2.4735
C 17 3.7856 3.6011 1.4250 2.9874 0.8183 4.2942
C 18 2.4833 2.1896 1.4321 1.6625 0.8250 2.8668
C 19 3.5982 2.8542 3.6067 1.4250 2.8652 2.9722
C 20 2.9733 3.7841 3.5919 4.9542 4.2875 4.3685
C 21 4.2875 3.5910 3.7895 2.1777 2.9791 3.7767
C 22 2.4735 3.3040 3.7794 4.5980 4.3685 3.7841
C 23 2.9797 2.4783 2.1824 1.4404 1.4243 2.9819
C 24 4.1291 3.7849 2.1746 2.8714 1.4168 4.3739
C 25 3.7914 3.3094 2.4745 2.1991 1.6440 3.7943
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 3.7841 0.0000
C 15 1.6500 2.9790 0.0000
C 16 4.9542 1.4292 4.3703 0.0000
C 17 4.2792 2.8663 4.5923 2.4917 0.0000
C 18 3.7791 1.4388 3.6002 1.4409 1.4275 0.0000
C 19 5.7754 2.1803 5.1539 0.8212 2.9893 2.1892
C 20 0.8233 4.1273 1.4280 5.4126 5.0101 4.3638
C 21 6.2278 2.8542 5.7753 1.4250 2.8730 2.4777
C 22 1.4280 3.7831 0.8233 5.1549 5.1469 4.2875
C 23 4.5881 1.6550 4.2875 0.8417 1.6500 0.8212
C 24 5.0067 2.9818 5.1489 2.2017 0.8192 1.6457
C 25 5.1490 2.4861 5.0233 1.4497 1.4271 1.4293
C 19 C 20 C 21 C 22 C 23 C 24
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C 19 0.0000
C 20 6.2278 0.0000
C 21 0.8233 6.7506 0.0000
C 22 5.9489 0.8250 6.5464 0.0000
C 23 1.4409 5.1469 1.6565 5.0156 0.0000
C 24 2.4958 5.7043 2.2058 5.7672 1.4311 0.0000
C 25 1.6708 5.7724 1.4460 5.7168 0.8311 0.8251
C 25
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C 25 0.0000
ATOMIC CHARGES
C 1 0.0686299340
C 2 0.1762968487
C 3 0.1413413063
O 4 -0.4725747269
O 5 -0.2912224861
C 6 0.0739291240
C 7 0.2395018438
C 8 0.2125891949
C 9 0.0344675911
N 10 -0.2152409536
C 11 -0.0217398394
O 12 -0.2175744340
C 13 0.0058783452
C 14 0.1253691665
C 15 0.0369927105
C 16 0.0887932159
C 17 -0.0042547823
C 18 -0.0042547823
C 19 0.0188068263
C 20 0.0002920928
C 21 0.0015240093
C 22 0.0031146109
C 23 -0.0003223966
C 24 -0.0003223966
C 25 -0.0000200226
BOND ANGLES
15 22 20 Car Car Car 120.069
22 20 13 Car Car Car 120.069
24 25 23 Car Car Car 119.551
25 23 18 Car Car Car 119.766
20 22 15 Car Car Car 120.069
22 15 3 Car Car Car 120.009
23 25 24 Car Car Car 119.551
25 24 17 Car Car Car 120.434
TORSION ANGLES
5 2 1 3 179.974
5 2 1 13 0.026
6 2 1 3 0.026
6 2 1 13 179.974
4 3 1 2 0.026
4 3 1 13 179.974
15 3 1 2 179.974
15 3 1 13 0.026
7 4 3 1 179.974
7 4 3 15 0.026
9 6 2 1 179.974
9 6 2 5 0.026
8 7 4 3 179.974
12 8 7 4 179.974
14 8 7 4 0.026
11 9 6 2 179.974
16 10 14 8 179.974
17 11 9 6 179.974
18 11 9 6 0.026
20 13 1 2 179.974
20 13 1 3 0.026
10 14 8 7 179.974
10 14 8 12 0.026
22 15 3 1 0.026
22 15 3 4 179.974
19 16 10 14 179.974
24 17 11 9 179.974
24 17 11 18 0.026
23 18 11 9 179.974
23 18 11 17 0.026
21 19 16 10 179.974
22 20 13 1 0.026
15 22 20 13 0.026
25 23 18 11 0.026
25 24 17 11 0.026
24 25 23 18 0.026
20 22 15 3 0.026
23 25 24 17 0.026
CHIRAL ATOMS
C 8 is chiral: counterclockwise
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