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2-Amino-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ol 1HCl salt |
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ID: B204019 CAS:118645-18-4 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1cc(c2c(c1)C(C(CC2)N)O)OC FORMULA: C11H15NO2
MASS: 193.2423
EXACT MASS: 193.1102787
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.6000 0.0000
C 3 1.0392 0.6000 0.0000
C 4 1.2000 1.0392 0.6000 0.0000
C 5 1.0392 1.2000 1.0392 0.6000 0.0000
C 6 0.6000 1.0392 1.2000 1.0392 0.6000 0.0000
C 7 1.8000 1.5874 1.0392 0.6000 1.0392 1.5874
C 8 2.1634 2.0785 1.5875 1.0393 1.2001 1.8000
C 9 2.0785 2.1634 1.8000 1.2001 1.0393 1.5875
C 10 1.5874 1.8000 1.5874 1.0392 0.6000 1.0392
O 11 1.8000 2.1633 2.0784 1.5874 1.0392 1.2000
N 12 2.6154 2.7496 2.4000 1.8000 1.5875 2.0785
O 13 1.5838 1.0357 0.5963 1.0363 1.5841 1.7963
C 14 1.6653 1.1566 1.3855 1.9842 2.3179 2.1888
C 7 C 8 C 9 C 10 O 11 N 12
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C 7 0.0000
C 8 0.6001 0.0000
C 9 1.0393 0.6000 0.0000
C 10 1.2000 1.0393 0.6001 0.0000
O 11 1.8000 1.5875 1.0393 0.6000 0.0000
N 12 1.5875 1.0392 0.6000 1.0393 1.2001 0.0000
O 13 1.1986 1.7987 2.1612 2.0755 2.6122 2.7476
C 14 2.3662 2.9490 3.1831 2.9103 3.3144 3.7828
O 13 C 14
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O 13 0.0000
C 14 1.2500 0.0000
ATOMIC CHARGES
C 1 0.0028475832
C 2 0.0365534775
C 3 0.1344645155
C 4 0.0102730210
C 5 0.0080741929
C 6 -0.0019064756
C 7 0.0307674786
C 8 0.0267503962
C 9 0.1266349360
C 10 0.1914408013
O 11 -0.2167423655
N 12 -0.1298532314
O 13 -0.4717553884
C 14 0.2524510587
BOND ANGLES
13 3 4 O3 Car Car 120.058
3 4 5 Car Car Car 120.001
3 4 7 Car Car C3 119.999
7 4 5 C3 Car Car 120.001
4 5 6 Car Car Car 120.001
5 4 7 Car Car C3 120.001
4 7 8 Car C3 C3 120.003
12 9 10 N3 C3 C3 120.003
9 10 5 C3 C3 Car 120.003
9 10 11 C3 C3 O3 119.996
11 10 5 O3 C3 Car 120.001
10 5 6 C3 Car Car 119.999
5 10 11 Car C3 O3 120.001
10 9 12 C3 C3 N3 120.003
4 3 13 Car Car O3 120.058
3 13 14 Car O3 C3 90.058
TORSION ANGLES
13 3 4 5 179.974
13 3 4 7 0.026
2 3 4 5 0.026
2 3 4 7 179.974
3 4 5 6 0.026
3 4 5 10 179.974
7 4 5 6 179.974
7 4 5 10 0.026
4 5 6 1 0.026
10 5 6 1 179.974
5 6 1 2 0.026
3 4 7 8 179.974
5 4 7 8 0.026
4 7 8 9 0.026
7 8 9 10 0.026
7 8 9 12 179.974
8 9 10 5 0.026
8 9 10 11 179.974
12 9 10 5 179.974
12 9 10 11 0.026
9 10 5 4 0.026
9 10 5 6 179.974
11 10 5 4 179.974
11 10 5 6 0.026
4 3 13 14 179.974
2 3 13 14 0.026
6 1 2 3 0.026
1 2 3 4 0.026
1 2 3 13 179.974
CHIRAL ATOMS
C 9 is chiral: counterclockwise
C 10 is chiral: counterclockwise
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