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Furo[2,3-c]pyridin-3(2H)-one |
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ID: API-28661 CAS:106531-52-6 Supplier:APIchem SMILES:O1c2c(C(=O)C1)ccnc2 ChemMol.com FORMULA: C7H5NO2
MASS: 135.1201
EXACT MASS: 135.0320284
INTERATOMIC DISTANCES
O 1 O 2 N 3 C 4 C 5 C 6
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O 1 0.0000
O 2 2.5788 0.0000
N 3 2.6956 3.7443 0.0000
C 4 1.6118 1.7763 2.0000 0.0000
C 5 0.9942 2.5818 1.7320 1.0000 0.0000
C 6 0.9941 1.7763 3.3000 1.6095 1.6095 0.0000
C 7 1.6095 1.0000 2.9792 0.9941 1.6117 0.9940
C 8 2.5577 2.2532 1.7320 1.0000 1.7320 2.5962
C 9 1.8228 3.4782 1.0000 1.7320 1.0000 2.5962
C 10 2.9792 3.2418 1.0000 1.7320 2.0000 3.3000
H 11 1.1148 2.2907 3.7237 2.1908 1.9925 0.6200
H 12 1.6056 1.5282 3.8334 1.9925 2.1908 0.6199
H 13 3.0272 2.1272 2.2901 1.4158 2.2901 2.8922
H 14 1.9872 3.9873 1.4158 2.2901 1.4158 2.8922
H 15 3.5979 3.6503 1.4158 2.2900 2.6199 3.8842
C 7 C 8 C 9 C 10 H 11 H 12
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C 7 0.0000
C 8 1.8228 0.0000
C 9 2.5576 2.0000 0.0000
C 10 2.6956 1.0000 1.7320 0.0000
H 11 1.6056 3.1879 2.9160 3.8335 0.0000
H 12 1.1148 2.9160 3.1878 3.7237 0.8295 0.0000
H 13 1.9872 0.6200 2.6200 1.4158 3.5073 3.1006
H 14 3.0271 2.6200 0.6200 2.2901 3.1005 3.5072
H 15 3.2152 1.4157 2.2900 0.6200 4.4322 4.2779
H 13 H 14 H 15
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H 13 0.0000
H 14 3.2400 0.0000
H 15 1.6199 2.8059 0.0000
ATOMIC CHARGES
O 1 -0.4819091595
O 2 -0.2882800166
N 3 -0.2595929745
C 4 0.0654128080
C 5 0.1496962239
C 6 0.1520657555
C 7 0.2038065966
C 8 -0.0294616164
C 9 0.0698917384
C 10 0.0284660815
H 11 0.0780853829
H 12 0.0780853829
H 13 0.0640773309
H 14 0.0867004189
H 15 0.0829560473
BOND ANGLES
6 1 5 C3 O3 Car 108.094
1 5 9 O3 Car Car 132.146
5 1 6 Car O3 C3 108.094
1 6 7 O3 C3 C2 108.101
1 6 11 O3 C3 HC 83.955
1 6 12 O3 C3 HC 167.934
10 3 9 Car Nar Car 120.001
3 9 14 Nar Car HC 120.001
9 3 10 Car Nar Car 120.001
3 10 15 Nar Car HC 120.002
7 4 5 C2 Car Car 107.848
4 5 9 Car Car Car 120.001
8 4 5 Car Car Car 120.001
4 5 9 Car Car Car 120.001
5 4 7 Car Car C2 107.848
8 4 7 Car Car C2 132.151
5 4 8 Car Car Car 120.001
4 8 10 Car Car Car 119.999
4 8 13 Car Car HC 120.001
7 4 8 C2 Car Car 132.151
4 8 10 Car Car Car 119.999
4 8 13 Car Car HC 120.001
11 6 7 HC C3 C2 167.944
12 6 7 HC C3 C2 83.965
7 6 11 C2 C3 HC 167.944
12 6 11 HC C3 HC 83.979
7 6 12 C2 C3 HC 83.965
11 6 12 HC C3 HC 83.979
13 8 10 HC Car Car 120.001
8 10 15 Car Car HC 119.998
10 8 13 Car Car HC 120.001
TORSION ANGLES
6 1 5 4 0.026
6 1 5 9 179.974
5 1 6 7 0.026
5 1 6 11 179.974
5 1 6 12 179.974
10 3 9 5 0.026
10 3 9 14 179.974
9 3 10 8 0.026
9 3 10 15 179.974
7 4 5 1 0.026
7 4 5 9 179.974
8 4 5 1 179.974
8 4 5 9 0.026
5 4 7 2 179.974
5 4 7 6 0.026
8 4 7 2 0.026
8 4 7 6 179.974
5 4 8 10 0.026
5 4 8 13 179.974
7 4 8 10 179.974
7 4 8 13 0.026
1 5 9 3 179.974
1 5 9 14 0.026
4 5 9 3 0.026
4 5 9 14 179.974
1 6 7 2 179.974
1 6 7 4 0.026
11 6 7 2 0.026
11 6 7 4 179.974
12 6 7 2 0.026
12 6 7 4 179.974
4 8 10 3 0.026
4 8 10 15 179.974
13 8 10 3 179.974
13 8 10 15 0.026
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