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1-(5-hydroxy-2-methyl-1-benzofuran-3-yl)-1-ethanone
1-(5-hydroxy-2-methyl-1-benzofuran-3-yl)ethanone |
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ID: BBC/429 CAS:28241-99-8 Supplier:Aronis SMILES:c1(c(oc2c1cc(cc2)O)C)C(=O)C FORMULA: C11H10O3
MASS: 190.1953
EXACT MASS: 190.0629942
INTERATOMIC DISTANCES
C 1 C 2 C 3 O 4 C 5 C 6
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C 1 0.0000
C 2 1.3226 0.0000
C 3 1.3283 2.1476 0.0000
O 4 2.1463 1.3326 2.1467 0.0000
C 5 2.1440 2.1467 1.3254 1.3233 0.0000
C 6 1.3290 2.3643 2.3637 3.4366 3.4312 0.0000
C 7 2.4378 3.4681 1.3388 3.4129 2.3083 3.0017
C 8 3.4094 3.4679 2.3031 2.4321 1.3384 4.6285
O 9 2.3033 3.5515 2.7756 4.4250 4.0635 1.3237
C 10 3.5999 4.4069 2.3130 3.9749 2.6700 4.3178
C 11 2.3650 1.3294 3.4374 2.3713 3.4351 2.8918
C 12 3.9785 4.4123 2.6689 3.6029 2.3214 4.9873
O 13 4.7274 5.6579 3.5202 5.2945 3.9921 5.2226
C 14 2.3049 2.7736 3.5587 4.0695 4.4250 1.3361
C 7 C 8 O 9 C 10 C 11 C 12
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C 7 0.0000
C 8 2.6590 0.0000
O 9 2.7859 5.0425 0.0000
C 10 1.3313 2.3038 4.0835 0.0000
C 11 4.7241 4.7227 4.2110 5.7249 0.0000
C 12 2.3032 1.3388 5.0509 1.3252 5.7300 0.0000
O 13 2.2964 3.5132 4.6883 1.3221 6.9575 2.2916
C 14 4.3297 5.7129 2.3004 5.6360 2.6442 6.2246
O 13 C 14
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O 13 0.0000
C 14 6.5586 0.0000
ATOMIC CHARGES
C 1 0.0680331918
C 2 0.1259662410
C 3 0.0431014545
O 4 -0.4576538488
C 5 0.1451190731
C 6 0.1762002708
C 7 0.0452380327
C 8 0.0407584469
O 9 -0.2912306542
C 10 0.1959477347
C 11 0.0725706861
C 12 0.0451584497
O 13 -0.2865674898
C 14 0.0773584115
BOND ANGLES
4 5 3 O2 Car Car 108.281
5 3 1 Car Car Car 107.786
8 12 10 Car Car Car 119.717
12 10 7 Car Car Car 120.222
3 5 4 Car Car O2 108.281
5 4 2 Car O2 Car 107.850
10 12 8 Car Car Car 119.717
12 8 5 Car Car Car 120.251
TORSION ANGLES
4 2 1 3 0.026
4 2 1 6 179.974
11 2 1 3 179.974
11 2 1 6 0.026
5 3 1 2 0.026
5 3 1 6 179.974
7 3 1 2 179.974
7 3 1 6 0.026
5 4 2 1 0.026
5 4 2 11 179.974
8 5 3 1 179.974
8 5 3 7 0.026
4 5 3 1 0.026
4 5 3 7 179.974
9 6 1 2 179.974
9 6 1 3 0.026
14 6 1 2 0.026
14 6 1 3 179.974
10 7 3 1 179.974
10 7 3 5 0.026
12 8 5 3 0.026
12 8 5 4 179.974
12 10 7 3 0.026
13 10 7 3 179.974
8 12 10 7 0.026
8 12 10 13 179.974
3 5 4 2 0.026
8 5 4 2 179.974
10 12 8 5 0.026
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