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2-Amino-5-fluoro-1,2,3,4-tetrahydro-naphthalen-1-ol 1HCl salt |
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ID: B204017 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c12c(CCC(C1O)N)c(F)ccc2 FORMULA: C10H12FNO
MASS: 181.2068
EXACT MASS: 181.0902922
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 0.6011 1.0399 0.0000
C 4 1.0399 0.6011 1.2000 0.0000
C 5 1.0398 0.6010 1.5891 1.0417 0.0000
C 6 1.0375 1.1985 0.5974 1.0377 1.7995 0.0000
C 7 1.1985 1.0375 1.0377 0.5974 1.5869 0.6000
O 8 1.0399 1.5879 0.6000 1.8000 2.0797 1.0377
N 9 1.5870 1.7996 1.0375 1.5863 2.4006 0.6011
F 10 1.5878 1.0398 2.0797 1.2021 0.6000 2.1629
C 11 0.6010 1.0398 1.0417 1.5891 1.2000 1.5869
C 12 1.0416 1.2021 1.5910 1.8032 1.0398 2.0791
C 13 1.2021 1.0416 1.8032 1.5910 0.6010 2.1639
C 7 O 8 N 9 F 10 C 11 C 12
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C 7 0.0000
O 8 1.5865 0.0000
N 9 1.0399 1.1985 0.0000
F 10 1.7995 2.6163 2.7501 0.0000
C 11 1.7995 1.2021 2.0792 1.8000 0.0000
C 12 2.1639 1.8032 2.6173 1.5878 0.6010 0.0000
C 13 2.0791 2.1660 2.7514 1.0398 1.0398 0.6000
C 13
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C 13 0.0000
ATOMIC CHARGES
C 1 0.0073282739
C 2 0.0037659450
C 3 0.1914136189
C 4 0.0299725844
C 5 0.1359059376
C 6 0.1266341404
C 7 0.0267208507
O 8 -0.2167427666
N 9 -0.1298532349
F 10 -0.2045145299
C 11 -0.0019626833
C 12 0.0020399114
C 13 0.0292919522
BOND ANGLES
13 5 2 Car Car Car 120.113
5 2 1 Car Car Car 119.944
4 7 6 C3 C3 C3 120.145
7 6 3 C3 C3 C3 120.145
6 7 4 C3 C3 C3 120.145
7 4 2 C3 C3 Car 119.917
2 5 13 Car Car Car 120.113
5 13 12 Car Car Car 119.944
TORSION ANGLES
4 2 1 3 0.026
4 2 1 11 179.974
5 2 1 3 179.974
5 2 1 11 0.026
6 3 1 2 0.026
6 3 1 11 179.974
8 3 1 2 179.974
8 3 1 11 0.026
7 4 2 1 0.026
7 4 2 5 179.974
10 5 2 1 179.974
10 5 2 4 0.026
13 5 2 1 0.026
13 5 2 4 179.974
7 6 3 1 0.026
7 6 3 8 179.974
9 6 3 1 179.974
9 6 3 8 0.026
4 7 6 3 0.026
4 7 6 9 179.974
12 11 1 2 0.026
12 11 1 3 179.974
13 12 11 1 0.026
5 13 12 11 0.026
6 7 4 2 0.026
2 5 13 12 0.026
10 5 13 12 179.974
CHIRAL ATOMS
C 3 is chiral: counterclockwise
C 6 is chiral: counterclockwise
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