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a-Hydroxy metoprolol |
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ID: B187327 CAS:56392-16-6 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(ccc(OCC(CNC(C)C)O)cc1)C(O)COC FORMULA: C15H25NO4
MASS: 283.3633
EXACT MASS: 283.1783583
INTERATOMIC DISTANCES
C 1 N 2 C 3 C 4 O 5 C 6
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C 1 0.0000
N 2 5.1438 0.0000
C 3 0.8233 4.5899 0.0000
C 4 0.8250 5.0063 1.4280 0.0000
O 5 2.4741 2.8500 2.1865 2.1785 0.0000
C 6 3.7754 1.4250 3.2995 3.5878 1.4250 0.0000
C 7 1.6508 3.5878 1.4352 1.4250 0.8233 2.1777
C 8 0.8228 5.9415 1.4292 1.4229 3.2968 4.5878
C 9 4.3563 0.8275 3.7754 4.2750 2.1761 0.8233
C 10 2.9693 2.1793 2.4741 2.8500 0.8233 0.8254
C 11 1.4250 3.7782 0.8233 1.6466 1.4352 2.4762
C 12 1.4352 4.2750 1.6583 0.8275 1.4250 2.8500
O 13 4.1227 1.6424 3.7829 3.7754 1.6487 0.8250
O 14 1.4271 6.2306 1.6533 2.1784 3.7841 4.9527
O 15 2.1877 7.3286 2.8625 2.4766 4.5940 5.9472
C 16 5.7624 0.8233 5.1438 5.7000 3.5849 2.1754
C 17 1.4375 6.5455 2.1908 1.6533 3.7831 5.1519
C 18 2.8667 7.9530 3.6039 2.9808 5.1549 6.5480
C 19 5.7000 1.4280 5.0063 5.7565 3.7672 2.4657
C 20 6.5348 1.4250 5.9398 6.4271 4.2750 2.8500
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 2.4735 0.0000
C 9 2.8500 5.1438 0.0000
C 10 1.4250 3.7753 1.4250 0.0000
C 11 0.8333 2.1795 2.9705 1.6508 0.0000
C 12 0.8233 2.1829 3.5858 2.1769 1.4352 0.0000
O 13 2.4720 4.9455 1.4280 1.4316 2.9790 2.9682
O 14 2.9793 0.8250 5.4103 4.1273 2.4766 2.8622
O 15 3.7831 1.4333 6.5439 5.1509 3.5978 3.3040
C 16 4.2750 6.5373 1.4250 2.8500 4.3579 5.0035
C 17 2.9790 0.8305 5.7724 4.3662 2.8625 2.4807
C 18 4.3703 2.1892 7.1897 5.7759 4.2917 3.7871
C 19 4.3515 6.4308 1.6424 2.9636 4.2751 5.1357
C 20 5.0056 7.3205 2.1785 3.5878 5.1438 5.7000
O 13 O 14 O 15 C 16 C 17 C 18
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O 13 0.0000
O 14 5.4130 0.0000
O 15 6.2273 1.6466 0.0000
C 16 2.4657 6.7518 7.9489 0.0000
C 17 5.4103 1.4280 0.8233 7.1865 0.0000
C 18 6.7532 2.4735 0.8269 8.6075 1.4292 0.0000
C 19 2.9646 6.5455 7.8615 0.8250 7.1375 8.5667
C 20 2.9647 7.5585 8.7224 0.8233 7.9489 9.3630
C 19 C 20
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C 19 0.0000
C 20 1.4280 0.0000
ATOMIC CHARGES
C 1 0.0103963195
N 2 -0.2166532322
C 3 0.0013559427
C 4 0.0013559427
O 5 -0.4726672313
C 6 0.2125884825
C 7 0.1386569841
C 8 0.2036631701
C 9 0.1253167942
C 10 0.2395000869
C 11 0.0366556964
C 12 0.0366556964
O 13 -0.2175744372
O 14 -0.2155778878
O 15 -0.3480301495
C 16 0.0729643044
C 17 0.1795376047
C 18 0.1742308045
C 19 0.0188125544
C 20 0.0188125544
BOND ANGLES
11 7 12 Car Car Car 120.069
7 12 4 Car Car Car 119.365
12 7 11 Car Car Car 120.069
7 11 3 Car Car Car 120.069
TORSION ANGLES
16 2 9 6 179.974
11 3 1 4 0.026
11 3 1 8 179.974
12 4 1 3 0.026
12 4 1 8 179.974
10 5 7 12 179.974
10 5 7 11 0.026
9 6 10 5 179.974
13 6 10 5 0.026
5 7 12 4 179.974
11 7 12 4 0.026
14 8 1 3 0.026
14 8 1 4 179.974
17 8 1 3 179.974
17 8 1 4 0.026
2 9 6 10 179.974
2 9 6 13 0.026
6 10 5 7 179.974
7 11 3 1 0.026
7 12 4 1 0.026
18 15 17 8 179.974
19 16 2 9 0.026
20 16 2 9 179.974
15 17 8 1 179.974
15 17 8 14 0.026
5 7 11 3 179.974
12 7 11 3 0.026
CHIRAL ATOMS
C 6 is chiral: counterclockwise
C 8 is chiral: counterclockwise
C 16 is chiral: counterclockwise
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