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4'-Hydroxy flurbiprofen |
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ID: B187321 CAS:52807-12-2 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(c(ccc(c1)C(C(=O)O)C)c1ccc(cc1)O)F FORMULA: C15H13FO3
MASS: 260.2603
EXACT MASS: 260.0848725
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 1.4150 0.0000
C 3 0.8192 1.6292 0.0000
C 4 2.8430 1.4280 2.9529 0.0000
C 5 0.8125 0.8197 1.4100 2.1774 0.0000
C 6 2.1689 0.8250 2.4542 0.8233 1.4259 0.0000
C 7 1.4208 1.4171 0.8155 2.4625 1.6367 2.1703
C 8 1.4280 2.4625 0.8333 3.7672 2.1703 3.2875
C 9 1.6367 0.8233 1.4079 1.6500 1.4208 1.4280
O 10 2.9588 1.6481 2.8343 0.8290 2.4678 1.4292
C 11 2.1739 2.9549 1.4280 4.1042 2.8379 3.7606
C 12 1.6417 2.9529 1.4280 4.3432 2.4542 3.7590
F 13 0.8254 2.1711 1.4251 3.5834 1.4208 2.8466
O 14 3.5814 2.1821 3.7590 0.8250 2.8538 1.4280
C 15 2.9610 4.1000 2.4708 5.3848 3.7549 4.9250
C 16 2.4667 3.7590 2.1821 5.1299 3.2792 4.5719
C 17 2.8466 3.7598 2.1807 4.9292 3.5738 4.5726
O 18 3.7672 4.9250 3.2958 6.2036 4.5678 5.7500
C 19 2.4625 1.4280 2.9549 1.4250 1.6500 0.8233
C 7 C 8 C 9 O 10 C 11 C 12
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C 7 0.0000
C 8 1.4259 0.0000
C 9 0.8125 2.1689 0.0000
O 10 2.1677 3.5792 1.4264 0.0000
C 11 1.6417 0.8192 2.4542 3.7557 0.0000
C 12 2.1711 0.8192 2.8358 4.2622 1.4250 0.0000
F 13 2.1736 1.6445 2.4621 3.7665 2.4636 1.4171
O 14 3.2875 4.5801 2.4750 1.4337 4.9292 5.1299
C 15 2.9620 1.6375 3.7557 5.1241 1.4264 1.4222
C 16 2.8466 1.4208 3.5738 4.9932 1.6466 0.8250
C 17 2.4667 1.4187 3.2792 4.5691 0.8250 1.6430
O 18 3.7680 2.4625 4.5684 5.9209 2.1795 2.1768
C 19 2.8451 3.7688 2.1802 2.1819 4.3459 4.1042
F 13 O 14 C 15 C 16 C 17 O 18
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F 13 0.0000
O 14 4.2746 0.0000
C 15 2.8394 6.2036 0.0000
C 16 2.1703 5.9270 0.8176 0.0000
C 17 2.9586 5.7542 0.8212 1.4208 0.0000
O 18 3.5775 7.0237 0.8250 1.4222 1.4243 0.0000
C 19 2.9650 1.6466 5.3848 4.9292 5.1310 6.2036
C 19
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C 19 0.0000
ATOMIC CHARGES
C 1 0.1397727944
C 2 -0.0095789819
C 3 0.0274579652
C 4 0.3683391646
C 5 0.0258979250
C 6 0.1256989445
C 7 0.0019237160
C 8 0.0023661521
C 9 -0.0035991262
O 10 -0.2453037819
C 11 0.0033519256
C 12 0.0033519256
F 13 -0.2041830999
O 14 -0.2453037819
C 15 0.1957452424
C 16 0.0420289490
C 17 0.0420289490
O 18 -0.2865702207
C 19 0.0165753391
BOND ANGLES
7 9 2 Car Car Car 120.069
9 2 5 Car Car Car 119.716
17 15 16 Car Car Car 120.224
15 16 12 Car Car Car 119.961
2 9 7 Car Car Car 120.069
9 7 3 Car Car Car 119.712
16 15 17 Car Car Car 120.224
15 17 11 Car Car Car 120.107
TORSION ANGLES
6 2 5 1 179.974
9 2 5 1 0.026
7 3 1 5 0.026
7 3 1 13 179.974
8 3 1 5 179.974
8 3 1 13 0.026
10 4 6 2 0.026
10 4 6 19 179.974
14 4 6 2 179.974
14 4 6 19 0.026
2 5 1 3 0.026
2 5 1 13 179.974
4 6 2 5 179.974
4 6 2 9 0.026
19 6 2 5 0.026
19 6 2 9 179.974
9 7 3 1 0.026
9 7 3 8 179.974
11 8 3 1 179.974
11 8 3 7 0.026
12 8 3 1 0.026
12 8 3 7 179.974
7 9 2 5 0.026
7 9 2 6 179.974
17 11 8 3 179.974
17 11 8 12 0.026
16 12 8 3 179.974
16 12 8 11 0.026
18 15 16 12 179.974
17 15 16 12 0.026
15 16 12 8 0.026
15 17 11 8 0.026
2 9 7 3 0.026
16 15 17 11 0.026
18 15 17 11 179.974
CHIRAL ATOMS
C 6 is chiral: counterclockwise
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