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3-(2-Furyl)propionic acid |
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ID: API-42911 CAS:935-13-7 Supplier:APIchem SMILES:o1c(CCC(=O)O)ccc1 ChemMol.com FORMULA: C7H8O3
MASS: 140.1366
EXACT MASS: 140.0473441
INTERATOMIC DISTANCES
O 1 O 2 O 3 C 4 C 5 C 6
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O 1 0.0000
O 2 3.7046 0.0000
O 3 3.6779 1.7321 0.0000
C 4 1.7820 2.6458 2.0000 0.0000
C 5 2.0886 1.7321 1.7320 1.0000 0.0000
C 6 1.0000 3.4641 3.0000 1.0000 1.7320 0.0000
C 7 1.6181 4.3965 3.6779 1.7821 2.6767 1.0000
C 8 1.6181 5.0580 4.5663 2.5876 3.3318 1.6180
C 9 3.0884 1.0000 1.0000 1.7321 1.0001 2.6458
C 10 1.0000 4.7031 4.5663 2.5876 3.0608 1.6180
H 11 2.3986 2.4060 1.4332 0.6200 1.0812 1.5968
H 12 2.0509 3.1512 2.1943 0.6200 1.5967 1.0813
H 13 1.5291 2.1829 2.3451 1.0812 0.6200 1.4156
H 14 2.2947 1.4156 2.0295 1.5967 0.6200 2.1829
H 15 2.2160 4.6191 3.6730 1.9763 2.9537 1.4538
H 16 2.2160 5.6699 5.1140 3.1609 3.9407 2.2160
H 17 1.4537 5.1146 5.1141 3.1610 3.5405 2.2160
H 18 4.3078 0.6200 1.8397 3.1407 2.2901 4.0130
C 7 C 8 C 9 C 10 H 11 H 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 3.5129 4.2637 0.0000
C 10 1.6180 1.0000 4.0554 0.0000
H 11 2.2510 3.1347 1.4157 3.2016 0.0000
H 12 1.4934 2.4337 2.1829 2.6729 0.7970 0.0000
H 13 2.4139 2.9195 1.5968 2.5234 1.4516 1.6889
H 14 3.1692 3.7158 1.0813 3.2945 1.6889 2.2064
H 15 0.6200 1.4537 3.6766 2.2160 2.3073 1.5105
H 16 1.4537 0.6200 4.8591 1.4538 3.6813 2.9437
H 17 2.2160 1.4538 4.5405 0.6200 3.7796 3.2829
H 18 4.9155 5.6210 1.4157 5.3039 2.8162 3.5956
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 0.7970 0.0000
H 15 2.8036 3.5047 0.0000
H 16 3.5387 4.3346 1.7288 0.0000
H 17 2.9656 3.6991 2.7974 1.7289 0.0000
H 18 2.7806 2.0285 5.0923 6.2275 5.7265 0.0000
ATOMIC CHARGES
O 1 -0.4677919705
O 2 -0.4806026594
O 3 -0.2510089048
C 4 0.0155416303
C 5 0.0515870509
C 6 0.1053779111
C 7 -0.0207158016
C 8 -0.0236576921
C 9 0.3051082257
C 10 0.0920680879
H 11 0.0348653424
H 12 0.0348653424
H 13 0.0381619057
H 14 0.0381619057
H 15 0.0651746103
H 16 0.0648986661
H 17 0.1029150717
H 18 0.2950512782
BOND ANGLES
10 1 6 Car O2 Car 107.997
1 6 7 O2 Car Car 108.003
6 1 10 Car O2 Car 107.997
1 10 17 O2 Car HC 125.999
18 2 9 HO O3 C2 120.002
9 2 18 C2 O3 HO 120.002
6 4 5 Car C3 C3 119.998
4 5 9 C3 C3 C2 120.004
4 5 13 C3 C3 HC 80.006
4 5 14 C3 C3 HC 159.999
11 4 5 HC C3 C3 80.006
4 5 9 C3 C3 C2 120.004
4 5 13 C3 C3 HC 80.006
4 5 14 C3 C3 HC 159.999
12 4 5 HC C3 C3 159.999
4 5 9 C3 C3 C2 120.004
4 5 13 C3 C3 HC 80.006
4 5 14 C3 C3 HC 159.999
5 4 6 C3 C3 Car 119.998
4 6 7 C3 Car Car 125.997
11 4 6 HC C3 Car 159.996
4 6 7 C3 Car Car 125.997
12 4 6 HC C3 Car 80.002
4 6 7 C3 Car Car 125.997
5 4 11 C3 C3 HC 80.006
6 4 11 Car C3 HC 159.996
12 4 11 HC C3 HC 79.993
5 4 12 C3 C3 HC 159.999
6 4 12 Car C3 HC 80.002
11 4 12 HC C3 HC 79.993
13 5 9 HC C3 C2 159.990
14 5 9 HC C3 C2 79.997
9 5 13 C2 C3 HC 159.990
14 5 13 HC C3 HC 79.993
9 5 14 C2 C3 HC 79.997
13 5 14 HC C3 HC 79.993
15 7 8 HC Car Car 125.997
7 8 10 Car Car Car 107.998
7 8 16 Car Car HC 125.997
8 7 15 Car Car HC 125.997
16 8 10 HC Car Car 126.004
8 10 17 Car Car HC 125.998
10 8 16 Car Car HC 126.004
TORSION ANGLES
10 1 6 4 179.974
10 1 6 7 0.026
6 1 10 8 0.026
6 1 10 17 179.974
18 2 9 3 0.026
18 2 9 5 179.974
6 4 5 9 179.974
6 4 5 13 0.026
6 4 5 14 0.026
11 4 5 9 0.026
11 4 5 13 179.974
11 4 5 14 179.974
12 4 5 9 0.026
12 4 5 13 179.974
12 4 5 14 179.974
5 4 6 1 0.026
5 4 6 7 179.974
11 4 6 1 179.974
11 4 6 7 0.026
12 4 6 1 179.974
12 4 6 7 0.026
4 5 9 2 179.974
4 5 9 3 0.026
13 5 9 2 0.026
13 5 9 3 179.974
14 5 9 2 0.026
14 5 9 3 179.974
1 6 7 8 0.026
1 6 7 15 179.974
4 6 7 8 179.974
4 6 7 15 0.026
6 7 8 10 0.026
6 7 8 16 179.974
15 7 8 10 179.974
15 7 8 16 0.026
7 8 10 1 0.026
7 8 10 17 179.974
16 8 10 1 179.974
16 8 10 17 0.026
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