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Ethyl 3-(benzo[b]furan-2-yl)-3-oxopropanoate |
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ID: CHH12010 CAS:78917-44-9 Supplier:ChemiK Co.,Ltd. SMILES:C(=O)(CC(=O)c1oc2c(c1)cccc2)OCC FORMULA: C13H12O4
MASS: 232.2320
EXACT MASS: 232.0735589
INTERATOMIC DISTANCES
C 1 C 2 C 3 O 4 O 5 O 6
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C 1 0.0000
C 2 0.8938 0.0000
C 3 1.5480 0.8938 0.0000
O 4 0.8937 1.5480 1.7875 0.0000
O 5 0.8938 1.5480 2.3646 1.5480 0.0000
O 6 1.7875 1.5480 0.8937 1.5480 2.6812 0.0000
O 7 2.7602 1.8666 1.5927 3.2871 3.3110 2.3923
C 8 3.6246 2.7356 2.3127 4.0812 4.2034 2.9778
C 9 3.8106 2.9777 2.3127 4.0811 4.5205 2.7356
C 10 3.1396 2.3923 1.5927 3.2871 3.9293 1.8667
C 11 2.3646 1.5480 0.8938 2.6812 3.0960 1.5480
C 12 4.6903 3.8680 3.1717 4.9126 5.4127 3.4921
C 13 5.3003 4.4354 3.8432 5.6224 5.9491 4.2766
C 14 5.1681 4.2765 3.8432 5.6224 5.7118 4.4353
C 15 4.3853 3.4920 3.1716 4.9125 4.8747 3.8680
C 16 1.5480 2.3646 3.0960 1.7875 0.8938 3.2224
C 17 2.3647 3.0961 3.8958 2.6813 1.5481 4.0957
O 7 C 8 C 9 C 10 C 11 C 12
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O 7 0.0000
C 8 0.8938 0.0000
C 9 1.4461 0.8937 0.0000
C 10 1.4462 1.4461 0.8937 0.0000
C 11 0.8938 1.4462 1.4461 0.8938 0.0000
C 12 2.2917 1.5480 0.8938 1.6330 2.3278 0.0000
C 13 2.6683 1.7875 1.5481 2.4139 2.9574 0.8938
C 14 2.4139 1.5480 1.7875 2.6682 2.9574 1.5480
C 15 1.6329 0.8937 1.5480 2.2916 2.3278 1.7875
C 16 4.1825 5.0714 5.3371 4.6872 3.8957 6.2234
C 17 4.8202 5.7138 6.0661 5.4727 4.6441 6.9589
C 13 C 14 C 15 C 16 C 17
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C 13 0.0000
C 14 0.8938 0.0000
C 15 1.5481 0.8938 0.0000
C 16 6.7977 6.5910 5.7616 0.0000
C 17 7.4769 7.1940 6.3344 0.8938 0.0000
ATOMIC CHARGES
C 1 0.3250350136
C 2 0.1816034739
C 3 0.2184363124
O 4 -0.2496029509
O 5 -0.4481846464
O 6 -0.2874928797
O 7 -0.4505871233
C 8 0.1454341616
C 9 0.0376894890
C 10 0.0435086440
C 11 0.1803606861
C 12 0.0031342529
C 13 0.0002020658
C 14 0.0031317414
C 15 0.0374943252
C 16 0.2085670593
C 17 0.0512703751
BOND ANGLES
4 1 2 O2 C2 C3 120.002
1 2 3 C2 C3 C2 119.997
5 1 2 O3 C2 C3 119.997
1 2 3 C2 C3 C2 119.997
2 1 4 C3 C2 O2 120.002
5 1 4 O3 C2 O2 120.002
2 1 5 C3 C2 O3 119.997
1 5 16 C2 O3 C3 119.997
4 1 5 O2 C2 O3 120.002
1 5 16 C2 O3 C3 119.997
11 3 6 Car C2 O2 120.002
11 7 8 Car O2 Car 107.996
7 8 9 O2 Car Car 107.999
7 8 15 O2 Car Car 131.994
15 8 9 Car Car Car 120.008
8 9 10 Car Car Car 108.006
8 9 12 Car Car Car 119.996
12 9 10 Car Car Car 131.998
9 10 11 Car Car Car 107.999
8 7 11 Car O2 Car 107.996
9 8 15 Car Car Car 120.008
10 9 12 Car Car Car 131.998
9 12 13 Car Car Car 120.002
6 3 11 O2 C2 Car 120.002
TORSION ANGLES
4 1 2 3 0.026
5 1 2 3 179.974
1 2 3 6 0.026
1 2 3 11 179.974
2 1 5 16 179.974
4 1 5 16 0.026
11 7 8 9 0.026
11 7 8 15 179.974
7 8 9 10 0.026
7 8 9 12 179.974
15 8 9 10 179.974
15 8 9 12 0.026
8 9 10 11 0.026
12 9 10 11 179.974
9 10 11 7 0.026
9 10 11 3 179.974
8 7 11 10 0.026
8 7 11 3 179.974
9 12 13 14 0.026
12 13 14 15 0.026
13 14 15 8 0.026
7 8 15 14 179.974
9 8 15 14 0.026
8 9 12 13 0.026
10 9 12 13 179.974
2 3 11 10 179.974
2 3 11 7 0.026
6 3 11 10 0.026
6 3 11 7 179.974
1 5 16 17 179.974
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