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2-Amino-indan-1-ol 1HCl salt |
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ID: B203990 CAS:910889-37-1 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c12C(C(Cc1cccc2)N)O FORMULA: C9H11NO
MASS: 149.1897
EXACT MASS: 149.0840640
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 N 6
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C 1 0.0000
C 2 0.6443 0.0000
C 3 0.6417 1.0410 0.0000
C 4 1.0422 0.6442 1.0422 0.0000
C 5 1.0410 1.0417 0.6443 0.6442 0.0000
N 6 1.6645 1.1460 1.6645 0.6417 1.1460 0.0000
O 7 1.1490 0.6443 1.6658 1.1475 1.6662 1.3994
C 8 0.6425 1.1734 1.1143 1.6753 1.6500 2.2809
C 9 1.1107 1.6470 0.6404 1.6737 1.1729 2.2797
C 10 1.1125 1.7366 1.2843 2.1284 1.9194 2.7645
C 11 1.2843 1.9194 1.1125 2.1284 1.7366 2.7645
O 7 C 8 C 9 C 10 C 11
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O 7 0.0000
C 8 1.4510 0.0000
C 9 2.2402 1.2875 0.0000
C 10 2.0894 0.6460 1.1127 0.0000
C 11 2.4125 1.1163 0.6439 0.6417 0.0000
ATOMIC CHARGES
C 1 0.0052390241
C 2 0.1916710717
C 3 -0.0221916201
C 4 0.1306124318
C 5 0.0480678675
N 6 -0.1295054878
O 7 -0.2167320552
C 8 -0.0021040929
C 9 -0.0044531393
C 10 -0.0002641678
C 11 -0.0003398322
BOND ANGLES
5 4 2 C3 C3 C3 107.902
4 2 1 C3 C3 Car 107.963
11 9 3 Car Car Car 120.054
9 3 1 Car Car Car 120.065
2 4 5 C3 C3 C3 107.902
4 5 3 C3 C3 Car 107.968
3 9 11 Car Car Car 120.054
9 11 10 Car Car Car 119.882
TORSION ANGLES
4 2 1 3 0.026
4 2 1 8 179.974
7 2 1 3 179.974
7 2 1 8 0.026
5 3 1 2 0.026
5 3 1 8 179.974
9 3 1 2 179.974
9 3 1 8 0.026
6 4 2 1 179.974
6 4 2 7 0.026
5 4 2 1 0.026
5 4 2 7 179.974
4 5 3 1 0.026
4 5 3 9 179.974
10 8 1 2 179.974
10 8 1 3 0.026
11 9 3 1 0.026
11 9 3 5 179.974
11 10 8 1 0.026
9 11 10 8 0.026
2 4 5 3 0.026
6 4 5 3 179.974
3 9 11 10 0.026
CHIRAL ATOMS
C 2 is chiral: counterclockwise
C 4 is chiral: counterclockwise
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