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6-Amino-4-methoxy-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ol 1HCl salt |
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ID: B204043 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1ccc2c(c1OC)C(C(CCC2)N)O FORMULA: C12H17NO2
MASS: 207.2689
EXACT MASS: 207.1259288
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.5315 0.0000
C 3 0.9205 0.5315 0.0000
C 4 1.0630 0.9206 0.5315 0.0000
C 5 0.9206 1.0630 0.9205 0.5315 0.0000
C 6 0.5315 0.9206 1.0630 0.9206 0.5315 0.0000
C 7 1.5906 1.3767 0.8784 0.5316 0.9578 1.4287
C 8 1.9982 1.8665 1.3950 0.9577 1.1942 1.7217
C 9 2.1018 2.1018 1.7093 1.1943 1.1942 1.7093
C 10 1.8665 1.9982 1.7216 1.1942 0.9577 1.3950
C 11 1.3767 1.5906 1.4286 0.9578 0.5316 0.8784
N 12 2.2743 2.4745 2.2383 1.7165 1.4127 1.7632
O 13 1.7869 2.0777 1.9565 1.4883 1.0445 1.2569
O 14 0.9193 1.4046 1.5925 1.4041 0.9185 0.5295
C 15 1.0626 1.4053 1.4047 1.0612 0.5297 0.5311
C 7 C 8 C 9 C 10 C 11 N 12
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C 7 0.0000
C 8 0.5314 0.0000
C 9 0.9577 0.5315 0.0000
C 10 1.1942 0.9577 0.5314 0.0000
C 11 1.1943 1.1942 0.9576 0.5314 0.0000
N 12 1.7165 1.4127 0.9001 0.5316 0.9000 0.0000
O 13 1.6758 1.5569 1.1625 0.6313 0.5315 0.6061
O 14 1.8749 2.0766 1.9397 1.5100 0.9905 1.7326
C 15 1.4531 1.5794 1.4096 0.9853 0.4599 1.2684
O 13 O 14 C 15
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O 13 0.0000
O 14 1.1408 0.0000
C 15 0.7294 0.5313 0.0000
ATOMIC CHARGES
C 1 0.0366328736
C 2 0.0027714067
C 3 -0.0043020492
C 4 -0.0208262698
C 5 0.0391719742
C 6 0.1367971019
C 7 0.0262616003
C 8 0.0062492780
C 9 0.0223278209
C 10 0.1264136061
C 11 0.1942247982
N 12 -0.1298628763
O 13 -0.2166359114
O 14 -0.4716759185
C 15 0.2524525653
BOND ANGLES
7 4 5 C3 Car Car 128.569
4 5 6 Car Car Car 120.004
14 6 1 O3 Car Car 120.091
6 1 2 Car Car Car 120.004
5 4 7 Car Car C3 128.569
4 7 8 Car C3 C3 128.569
12 10 11 N3 C3 C3 115.707
10 11 5 C3 C3 Car 128.569
10 11 13 C3 C3 O3 72.867
13 11 5 O3 C3 Car 158.564
11 5 6 C3 Car Car 111.427
11 10 12 C3 C3 N3 115.707
1 6 14 Car Car O3 120.091
6 14 15 Car O3 C3 60.090
5 11 13 Car C3 O3 158.564
TORSION ANGLES
1 2 3 4 0.026
2 3 4 5 0.026
2 3 4 7 179.974
3 4 5 6 0.026
3 4 5 11 179.974
7 4 5 6 179.974
7 4 5 11 0.026
4 5 6 1 0.026
4 5 6 14 179.974
11 5 6 1 179.974
11 5 6 14 0.026
5 6 1 2 0.026
14 6 1 2 179.974
3 4 7 8 179.974
5 4 7 8 0.026
4 7 8 9 0.026
7 8 9 10 0.026
8 9 10 11 0.026
8 9 10 12 179.974
9 10 11 5 0.026
9 10 11 13 179.974
12 10 11 5 179.974
12 10 11 13 0.026
10 11 5 4 0.026
10 11 5 6 179.974
13 11 5 4 179.974
13 11 5 6 0.026
5 6 14 15 0.026
1 6 14 15 179.974
6 1 2 3 0.026
CHIRAL ATOMS
C 10 is chiral: counterclockwise
C 11 is chiral: counterclockwise
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