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9-Fluorenone-4-carboxylic acid |
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ID: API-9477 CAS:6223-83-2 Supplier:APIchem SMILES:O=C1c2c(c3c1cccc3)c(ccc2)C(=O)O ChemMol.com FORMULA: C14H8O3
MASS: 224.2115
EXACT MASS: 224.0473441
INTERATOMIC DISTANCES
O 1 O 2 O 3 C 4 C 5 C 6
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O 1 0.0000
O 2 5.2484 0.0000
O 3 4.4691 1.7321 0.0000
C 4 2.5876 2.6864 2.0247 0.0000
C 5 2.5876 3.2043 1.9667 1.0000 0.0000
C 6 1.7820 3.5079 3.0246 0.9999 1.6180 0.0000
C 7 1.7821 4.1524 2.9621 1.6181 1.0000 1.6181
C 8 1.0000 4.3014 3.4695 1.6180 1.6180 1.0000
C 9 3.5285 1.7320 1.7321 1.0416 1.8587 1.7760
C 10 2.2728 3.6785 3.6673 1.7760 2.6083 1.0416
C 11 3.5285 3.1985 1.5660 1.8588 1.0417 2.6437
C 12 2.2729 4.9662 3.5504 2.6084 1.7761 2.6437
C 13 3.8166 2.0245 2.6864 1.8001 2.7661 2.0693
C 14 3.3014 3.0659 3.5322 2.0693 3.0556 1.8001
C 15 3.8167 4.1900 2.4895 2.7662 1.8002 3.3792
C 16 3.3015 4.9821 3.3628 3.0557 2.0694 3.3792
C 17 4.3577 1.0000 1.0000 1.7702 2.2053 2.6838
H 18 2.1494 4.2855 4.2700 2.3299 3.0735 1.4558
H 19 4.0335 2.7466 1.0337 2.0231 1.4559 2.9362
H 20 2.1494 5.5340 4.1599 3.0736 2.3299 2.9362
H 21 4.4332 1.8116 2.8754 2.3593 3.2868 2.6892
H 22 3.7134 3.4291 4.0840 2.6893 3.6741 2.3594
H 23 4.4332 4.3886 2.6567 3.2869 2.3594 3.9631
H 24 3.7135 5.5568 3.9027 3.6742 2.6894 3.9632
H 25 5.7640 0.6200 1.8397 3.1798 3.5729 4.0546
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 2.6437 2.6083 0.0000
C 10 2.6437 1.8587 2.0694 0.0000
C 11 1.7760 2.6083 2.3699 3.5958 0.0000
C 12 1.0416 1.8588 3.5958 3.6489 2.0694 0.0000
C 13 3.3792 3.0556 1.0416 1.8002 3.3968 4.3972
C 14 3.3792 2.7661 1.8002 1.0416 3.9012 4.4192
C 15 2.0693 3.0557 3.3968 4.3972 1.0416 1.8002
C 16 1.8001 2.7661 3.9012 4.4192 1.8002 1.0416
C 17 3.1626 3.3834 1.0000 3.0693 2.2582 3.9665
H 18 2.9362 2.0229 2.6893 0.6200 4.0933 3.8790
H 19 2.3300 3.0736 2.2495 3.7990 0.6200 2.6894
H 20 1.4558 2.0230 4.0933 3.8790 2.6893 0.6200
H 21 3.9631 3.6740 1.4559 2.3594 3.8119 4.9675
H 22 3.9632 3.2869 2.3594 1.4559 4.5187 4.9986
H 23 2.6892 3.6741 3.8119 4.9675 1.4559 2.3594
H 24 2.3594 3.2870 4.5187 4.9986 2.3594 1.4559
H 25 4.5535 4.7964 2.2900 4.2827 3.3962 5.2940
C 13 C 14 C 15 C 16 C 17 H 18
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C 13 0.0000
C 14 1.0417 0.0000
C 15 4.4109 4.8354 0.0000
C 16 4.8354 5.0547 1.0417 0.0000
C 17 1.7702 2.7152 3.2808 4.0145 0.0000
H 18 2.3594 1.4558 4.8261 4.7361 3.6892 0.0000
H 19 3.2898 3.9421 1.4558 2.3594 1.8862 4.3451
H 20 4.8261 4.7361 2.3594 1.4558 4.5345 4.0183
H 21 0.6200 1.4559 4.8461 5.3471 1.8859 2.8787
H 22 1.4559 0.6200 5.4554 5.6622 3.2148 1.6658
H 23 4.8461 5.3471 0.6200 1.4559 3.5519 5.4158
H 24 5.4554 5.6622 1.4559 0.6200 4.6017 5.2874
H 25 2.6445 3.6859 4.3244 5.1963 1.4157 4.8933
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 3.3093 0.0000
H 21 3.6205 5.4158 0.0000
H 22 4.5445 5.2874 1.6657 0.0000
H 23 1.6658 2.8787 5.2371 5.9661 0.0000
H 24 2.8788 1.6658 5.9661 6.2667 1.6657 0.0000
H 25 2.8700 5.8829 2.4077 4.0422 4.4381 5.7421
H 25
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H 25 0.0000
ATOMIC CHARGES
O 1 -0.2866137981
O 2 -0.4771111725
O 3 -0.2451093742
C 4 0.0075712185
C 5 -0.0056011584
C 6 0.0307702348
C 7 0.0300065982
C 8 0.1943238145
C 9 0.0672089340
C 10 -0.0502900577
C 11 -0.0533090172
C 12 -0.0503312842
C 13 -0.0471415472
C 14 -0.0602752252
C 15 -0.0611453503
C 16 -0.0610503411
C 17 0.3374145307
H 18 0.0624791158
H 19 0.0623815998
H 20 0.0624786521
H 21 0.0625828705
H 22 0.0617981300
H 23 0.0617765269
H 24 0.0617777156
H 25 0.2954083847
BOND ANGLES
25 2 17 HO O3 C2 119.998
17 2 25 C2 O3 HO 119.998
6 4 5 Car Car Car 108.000
4 5 7 Car Car Car 108.006
4 5 11 Car Car Car 131.116
9 4 5 Car Car Car 131.111
4 5 7 Car Car Car 108.006
4 5 11 Car Car Car 131.116
5 4 6 Car Car Car 108.000
4 6 8 Car Car C2 108.001
4 6 10 Car Car Car 120.886
9 4 6 Car Car Car 120.889
4 6 8 Car Car C2 108.001
4 6 10 Car Car Car 120.886
5 4 9 Car Car Car 131.111
4 9 13 Car Car Car 119.553
4 9 17 Car Car C2 120.225
6 4 9 Car Car Car 120.889
4 9 13 Car Car Car 119.553
4 9 17 Car Car C2 120.225
11 5 7 Car Car Car 120.879
5 7 8 Car Car C2 107.992
5 7 12 Car Car Car 120.892
7 5 11 Car Car Car 120.879
5 11 15 Car Car Car 119.558
5 11 19 Car Car HC 120.222
10 6 8 Car Car C2 131.113
8 6 10 C2 Car Car 131.113
6 10 14 Car Car Car 119.554
6 10 18 Car Car HC 120.219
12 7 8 Car Car C2 131.116
8 7 12 C2 Car Car 131.116
7 12 16 Car Car Car 119.554
7 12 20 Car Car HC 120.219
17 9 13 C2 Car Car 120.221
9 13 14 Car Car Car 119.558
9 13 21 Car Car HC 120.225
13 9 17 Car Car C2 120.221
18 10 14 HC Car Car 120.227
10 14 22 Car Car HC 120.224
14 10 18 Car Car HC 120.227
19 11 15 HC Car Car 120.221
11 15 16 Car Car Car 119.558
11 15 23 Car Car HC 120.225
15 11 19 Car Car HC 120.221
20 12 16 HC Car Car 120.227
12 16 24 Car Car HC 120.224
16 12 20 Car Car HC 120.227
21 13 14 HC Car Car 120.217
13 14 22 Car Car HC 120.216
14 13 21 Car Car HC 120.217
23 15 16 HC Car Car 120.217
15 16 24 Car Car HC 120.216
16 15 23 Car Car HC 120.217
TORSION ANGLES
25 2 17 3 0.026
25 2 17 9 179.974
6 4 5 7 0.026
6 4 5 11 179.974
9 4 5 7 179.974
9 4 5 11 0.026
5 4 6 8 0.026
5 4 6 10 179.974
9 4 6 8 179.974
9 4 6 10 0.026
5 4 9 13 179.974
5 4 9 17 0.026
6 4 9 13 0.026
6 4 9 17 179.974
4 5 7 8 0.026
4 5 7 12 179.974
11 5 7 8 179.974
11 5 7 12 0.026
4 5 11 15 179.974
4 5 11 19 0.026
7 5 11 15 0.026
7 5 11 19 179.974
4 6 8 1 179.974
4 6 8 7 0.026
10 6 8 1 0.026
10 6 8 7 179.974
4 6 10 14 0.026
4 6 10 18 179.974
8 6 10 14 179.974
8 6 10 18 0.026
5 7 8 1 179.974
5 7 8 6 0.026
12 7 8 1 0.026
12 7 8 6 179.974
5 7 12 16 0.026
5 7 12 20 179.974
8 7 12 16 179.974
8 7 12 20 0.026
4 9 13 14 0.026
4 9 13 21 179.974
17 9 13 14 179.974
17 9 13 21 0.026
4 9 17 2 179.974
4 9 17 3 0.026
13 9 17 2 0.026
13 9 17 3 179.974
6 10 14 13 0.026
6 10 14 22 179.974
18 10 14 13 179.974
18 10 14 22 0.026
5 11 15 16 0.026
5 11 15 23 179.974
19 11 15 16 179.974
19 11 15 23 0.026
7 12 16 15 0.026
7 12 16 24 179.974
20 12 16 15 179.974
20 12 16 24 0.026
9 13 14 10 0.026
9 13 14 22 179.974
21 13 14 10 179.974
21 13 14 22 0.026
11 15 16 12 0.026
11 15 16 24 179.974
23 15 16 12 179.974
23 15 16 24 0.026
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