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3,4-(Methylenedioxy)cinnamic acid |
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ID: API-45605 CAS:2373-80-0 Supplier:APIchem SMILES:O1c2c(OC1)ccc(c2)/C=C/C(=O)O ChemMol.com FORMULA: C10H8O4
MASS: 192.1681
EXACT MASS: 192.0422587
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 C 5 C 6
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O 1 0.0000
O 2 1.6094 0.0000
O 3 6.1500 6.2794 0.0000
O 4 5.4100 5.9754 1.7321 0.0000
C 5 0.9941 1.6117 5.1962 4.5826 0.0000
C 6 1.6117 0.9941 5.2915 5.0000 1.0000 0.0000
C 7 2.6956 2.9792 3.4641 2.9999 1.7321 2.0000
C 8 1.8227 2.5575 4.3590 3.6055 1.0000 1.7320
C 9 2.5575 1.8227 4.5826 4.5826 1.7320 1.0000
C 10 0.9940 0.9940 6.7446 6.1918 1.6094 1.6094
C 11 2.9792 2.6956 3.6055 3.6055 2.0000 1.7321
C 12 3.5497 3.9773 2.6458 2.0000 2.6458 3.0000
C 13 4.4208 4.5992 1.7321 1.7320 3.4641 3.6055
C 14 5.2799 5.5764 1.0001 1.0000 4.3589 4.5826
H 15 1.9872 3.0271 4.4727 3.4849 1.4158 2.2901
H 16 3.0271 1.9872 4.8213 5.0104 2.2901 1.4158
H 17 1.6056 1.1149 7.2449 6.7663 2.1908 1.9925
H 18 1.1149 1.6056 7.1874 6.5166 1.9925 2.1908
H 19 3.5979 3.2152 3.2070 3.4849 2.6200 2.2901
H 20 3.6369 4.2943 2.8292 1.7732 2.8292 3.3533
H 21 4.5062 4.4631 1.8397 2.2901 3.5191 3.4849
H 22 6.6793 6.8717 0.6200 1.8397 5.7415 5.8809
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.0001 0.0000
C 9 1.7321 2.0000 0.0000
C 10 3.3000 2.5961 2.5961 0.0000
C 11 1.0000 1.7321 1.0001 3.3000 0.0000
C 12 1.0000 1.7321 2.6458 4.2473 1.7320 0.0000
C 13 1.7320 2.6458 3.0000 5.0189 2.0000 1.0000
C 14 2.6457 3.4641 4.0000 5.9446 2.9999 1.7320
H 15 1.4158 0.6200 2.6200 2.8921 2.2901 1.8397
H 16 2.2901 2.6200 0.6200 2.8921 1.4158 3.1408
H 17 3.8335 3.1878 2.9160 0.6200 3.7238 4.8019
H 18 3.7238 2.9160 3.1878 0.6200 3.8335 4.6260
H 19 1.4158 2.2901 1.4158 3.8842 0.6200 1.8397
H 20 1.4158 1.8397 3.1408 4.4344 2.2901 0.6200
H 21 1.8396 2.8292 2.7431 4.9953 1.7732 1.4158
H 22 4.0130 4.8708 5.1928 7.3079 4.2100 3.1408
C 13 C 14 H 15 H 16 H 17 H 18
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C 13 0.0000
C 14 1.0000 0.0000
H 15 2.8292 3.5191 0.0000
H 16 3.3533 4.3433 3.2400 0.0000
H 17 5.5310 6.4772 3.5072 3.1006 0.0000
H 18 5.4555 6.3478 3.1006 3.5072 0.8294 0.0000
H 19 1.7732 2.7430 2.8059 1.6200 4.2780 4.4323
H 20 1.4158 1.8396 1.7321 3.6739 5.0197 4.7445
H 21 0.6200 1.4158 3.1269 3.0000 5.4628 5.4809
H 22 2.2901 1.4158 4.9340 5.4400 7.8203 7.7339
H 19 H 20 H 21 H 22
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H 19 0.0000
H 20 2.4522 0.0000
H 21 1.3800 1.9436 0.0000
H 22 3.8242 3.2380 2.4522 0.0000
ATOMIC CHARGES
O 1 -0.4525816971
O 2 -0.4526002392
O 3 -0.4775288095
O 4 -0.2457939156
C 5 0.1667868442
C 6 0.1662652263
C 7 -0.0211260695
C 8 -0.0089880817
C 9 -0.0155838660
C 10 0.2332285787
C 11 -0.0509009598
C 12 -0.0477306434
C 13 0.0228897467
C 14 0.3295656683
H 15 0.0661156010
H 16 0.0655414129
H 17 0.1165712544
H 18 0.1165712544
H 19 0.0624595659
H 20 0.0625626780
H 21 0.0688868595
H 22 0.2953895917
BOND ANGLES
10 1 5 C3 O3 Car 108.101
1 5 6 O3 Car Car 107.850
1 5 8 O3 Car Car 132.149
5 1 10 Car O3 C3 108.101
1 10 17 O3 C3 HC 167.931
1 10 18 O3 C3 HC 83.971
10 2 6 C3 O3 Car 108.101
2 6 9 O3 Car Car 132.149
6 2 10 Car O3 C3 108.101
2 10 17 O3 C3 HC 83.971
2 10 18 O3 C3 HC 167.931
22 3 14 HO O3 C2 120.000
14 3 22 C2 O3 HO 120.000
8 5 6 Car Car Car 120.001
5 6 9 Car Car Car 120.001
6 5 8 Car Car Car 120.001
5 8 15 Car Car HC 120.001
11 7 8 Car Car Car 119.998
7 8 15 Car Car HC 119.998
12 7 8 C2 Car Car 120.001
7 8 15 Car Car HC 119.998
8 7 11 Car Car Car 119.998
7 11 19 Car Car HC 120.002
12 7 11 C2 Car Car 120.001
7 11 19 Car Car HC 120.002
8 7 12 Car Car C2 120.001
7 12 13 Car C2 C2 119.999
7 12 20 Car C2 HC 120.001
11 7 12 Car Car C2 120.001
7 12 13 Car C2 C2 119.999
7 12 20 Car C2 HC 120.001
16 9 11 HC Car Car 119.998
9 11 19 Car Car HC 120.000
11 9 16 Car Car HC 119.998
18 10 17 HC C3 HC 83.959
17 10 18 HC C3 HC 83.959
20 12 13 HC C2 C2 120.001
12 13 14 C2 C2 C2 119.999
12 13 21 C2 C2 HC 120.001
13 12 20 C2 C2 HC 120.001
21 13 14 HC C2 C2 120.001
14 13 21 C2 C2 HC 120.001
TORSION ANGLES
10 1 5 6 0.026
10 1 5 8 179.974
5 1 10 2 0.026
5 1 10 17 179.974
5 1 10 18 179.974
10 2 6 5 0.026
10 2 6 9 179.974
6 2 10 1 0.026
6 2 10 17 179.974
6 2 10 18 179.974
22 3 14 4 0.026
22 3 14 13 179.974
1 5 6 2 0.026
1 5 6 9 179.974
8 5 6 2 179.974
8 5 6 9 0.026
1 5 8 7 179.974
1 5 8 15 0.026
6 5 8 7 0.026
6 5 8 15 179.974
2 6 9 11 179.974
2 6 9 16 0.026
5 6 9 11 0.026
5 6 9 16 179.974
11 7 8 5 0.026
11 7 8 15 179.974
12 7 8 5 179.974
12 7 8 15 0.026
8 7 11 9 0.026
8 7 11 19 179.974
12 7 11 9 179.974
12 7 11 19 0.026
8 7 12 13 179.974
8 7 12 20 0.026
11 7 12 13 0.026
11 7 12 20 179.974
6 9 11 7 0.026
6 9 11 19 179.974
16 9 11 7 179.974
16 9 11 19 0.026
7 12 13 14 179.974
7 12 13 21 0.026
20 12 13 14 0.026
20 12 13 21 179.974
12 13 14 3 179.974
12 13 14 4 0.026
21 13 14 3 0.026
21 13 14 4 179.974
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