|
2-Amino-5,7-difluoro-1,2,3,4-tetrahydro-naphthalen-1-ol 1HCl salt |
|
|
|
ID: B204018 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c12c(c(cc(c2)F)F)CCC(C1O)N FORMULA: C10H11F2NO
MASS: 199.1972
EXACT MASS: 199.0808704
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
C 1 0.0000
C 2 0.6000 0.0000
C 3 0.6010 1.0398 0.0000
C 4 1.0399 0.6011 1.5891 0.0000
C 5 1.1985 1.0375 1.7995 0.5974 0.0000
C 6 1.0398 0.6010 1.2000 1.0417 1.5869 0.0000
C 7 0.6011 1.0399 1.0417 1.2000 1.0377 1.5891
C 8 1.0375 1.1985 1.5869 1.0377 0.6000 1.7995
C 9 1.0416 1.2021 0.6010 1.8032 2.1639 1.0398
C 10 1.2021 1.0416 1.0398 1.5910 2.0791 0.6010
F 11 1.5879 1.0399 2.0797 0.6000 1.0377 1.2021
O 12 1.0398 1.5878 0.6000 2.0797 2.1629 1.8000
N 13 1.5869 1.7995 1.0375 2.4006 2.7474 1.5863
F 14 1.5870 1.7996 2.0792 1.5863 1.0399 2.4006
C 7 C 8 C 9 C 10 F 11 O 12
------------------------------------------------------------------
C 7 0.0000
C 8 0.5974 0.0000
C 9 1.5910 2.0791 0.0000
C 10 1.8032 2.1639 0.6000 0.0000
F 11 1.8000 1.5865 2.1660 1.8032 0.0000
O 12 1.2021 1.7995 1.0398 1.5878 2.6163 0.0000
N 13 2.0792 2.6131 0.5975 1.0378 2.7501 1.1985
F 14 1.0375 0.6011 2.6173 2.7514 2.0776 2.1640
N 13 F 14
----------------------
N 13 0.0000
F 14 3.1167 0.0000
ATOMIC CHARGES
C 1 0.0095605680
C 2 0.0039102700
C 3 0.1914838765
C 4 0.1381466245
C 5 0.0589004386
C 6 0.0299744638
C 7 0.0276797234
C 8 0.1421282496
C 9 0.1266351079
C 10 0.0267208625
F 11 -0.2044391123
O 12 -0.2167417920
N 13 -0.1298532308
F 14 -0.2041060498
BOND ANGLES
5 4 2 Car Car Car 119.917
4 2 1 Car Car Car 119.939
6 10 9 C3 C3 C3 119.944
10 9 3 C3 C3 C3 119.944
9 10 6 C3 C3 C3 119.944
10 6 2 C3 C3 Car 120.113
2 4 5 Car Car Car 119.917
4 5 8 Car Car Car 120.145
TORSION ANGLES
4 2 1 3 179.974
4 2 1 7 0.026
6 2 1 3 0.026
6 2 1 7 179.974
9 3 1 2 0.026
9 3 1 7 179.974
12 3 1 2 179.974
12 3 1 7 0.026
11 4 2 1 179.974
11 4 2 6 0.026
5 4 2 1 0.026
5 4 2 6 179.974
4 5 8 7 0.026
4 5 8 14 179.974
10 6 2 1 0.026
10 6 2 4 179.974
8 7 1 2 0.026
8 7 1 3 179.974
5 8 7 1 0.026
14 8 7 1 179.974
10 9 3 1 0.026
10 9 3 12 179.974
13 9 3 1 179.974
13 9 3 12 0.026
6 10 9 3 0.026
6 10 9 13 179.974
9 10 6 2 0.026
2 4 5 8 0.026
11 4 5 8 179.974
CHIRAL ATOMS
C 3 is chiral: counterclockwise
C 9 is chiral: counterclockwise
|