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2-Amino-4-chloro-indan-1-ol 1HCl salt |
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ID: B203996 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c12c(C(C(C1)N)O)cccc2Cl FORMULA: C9H10ClNO
MASS: 183.6348
EXACT MASS: 183.0450916
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 0.6009 0.9727 0.0000
C 4 0.9694 0.5996 0.9709 0.0000
C 5 0.9724 0.9724 0.6025 0.5992 0.0000
C 6 0.5974 1.0377 1.0933 1.5351 1.5615 0.0000
N 7 1.5542 1.5542 1.0714 1.0696 0.6000 2.1279
O 8 1.5521 1.0696 1.5531 0.6008 1.0673 2.0885
Cl 9 1.0377 1.5865 1.3001 2.0041 1.8757 0.6000
C 10 1.0377 0.5974 1.5380 1.0937 1.5615 1.2000
C 11 1.1985 1.0375 1.7908 1.6188 1.9853 1.0399
C 12 1.0375 1.1985 1.6193 1.7890 1.9853 0.6011
N 7 O 8 Cl 9 C 10 C 11 C 12
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N 7 0.0000
O 8 1.3035 0.0000
Cl 9 2.3681 2.5898 0.0000
C 10 2.1279 1.3535 1.8000 0.0000
C 11 2.5800 1.9478 1.5879 0.6011 0.0000
C 12 2.5800 2.2492 1.0399 1.0399 0.6000 0.0000
ATOMIC CHARGES
C 1 -0.0116108350
C 2 0.0060458791
C 3 0.0489236985
C 4 0.1916970775
C 5 0.1306404022
C 6 0.0535135906
N 7 -0.1295051133
O 8 -0.2167316962
Cl 9 -0.0825812451
C 10 -0.0020511727
C 11 0.0006012548
C 12 0.0110581596
BOND ANGLES
5 4 2 C3 C3 Car 108.414
4 2 1 C3 Car Car 107.809
11 12 6 Car Car Car 119.939
12 6 1 Car Car Car 119.917
2 4 5 Car C3 C3 108.414
4 5 3 C3 C3 C3 107.783
6 12 11 Car Car Car 119.939
12 11 10 Car Car Car 119.939
TORSION ANGLES
4 2 1 3 0.026
4 2 1 6 179.974
10 2 1 3 179.974
10 2 1 6 0.026
5 3 1 2 0.026
5 3 1 6 179.974
8 4 2 1 179.974
8 4 2 10 0.026
5 4 2 1 0.026
5 4 2 10 179.974
7 5 3 1 179.974
4 5 3 1 0.026
9 6 1 2 179.974
9 6 1 3 0.026
12 6 1 2 0.026
12 6 1 3 179.974
11 10 2 1 0.026
11 10 2 4 179.974
12 11 10 2 0.026
11 12 6 1 0.026
11 12 6 9 179.974
2 4 5 3 0.026
2 4 5 7 179.974
8 4 5 3 179.974
8 4 5 7 0.026
6 12 11 10 0.026
CHIRAL ATOMS
C 4 is chiral: counterclockwise
C 5 is chiral: counterclockwise
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