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Sydnophen monohydrochloride
5-amino-3-(1-methyl-2-phenylethyl)-2,3-dihydro-1,2,3-oxadiazol-2-ium chloride |
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ID: BBC/526 CAS:3441-64-3 Supplier:Aronis SMILES:[Cl-].O1[NH2+]N(C(Cc2ccccc2)C)C=C1N 160690 FORMULA: C11H16ClN3O
MASS: 241.7172
EXACT MASS: 241.0981898
INTERATOMIC DISTANCES
Cl 1 O 2 N 3 N 4 N 5 C 6
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Cl 1 0.0000
O 2 6.0099 0.0000
N 3 4.9554 1.6235 0.0000
N 4 5.9036 1.0060 0.9996 0.0000
N 5 5.2181 1.7813 2.5915 2.5909 0.0000
C 6 4.7815 2.5933 1.0000 1.7815 3.5242 0.0000
C 7 3.9058 3.3309 1.7262 2.6710 3.8518 0.9966
C 8 5.6369 3.0599 1.7262 2.0813 4.3133 0.9966
C 9 4.0681 4.2627 2.6394 3.5064 4.8505 1.7262
C 10 4.4068 1.6218 0.9996 1.6180 1.7868 1.7815
C 11 5.1557 1.0000 1.6235 1.6218 0.9988 2.5933
C 12 5.0454 4.5654 2.9933 3.6708 5.4550 1.9933
C 13 3.4548 5.0572 3.4583 4.3906 5.3841 2.6407
C 14 5.4544 5.5604 3.9933 4.6514 6.4380 2.9933
C 15 4.0286 5.9708 4.3528 5.2381 6.3780 3.4583
C 16 5.0137 6.1905 4.5760 5.3495 6.8490 3.5990
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.7320 0.0000
C 9 1.0000 2.0000 0.0000
C 10 2.0813 2.6710 3.0810 0.0000
C 11 3.0599 3.3309 4.0545 1.0060 0.0000
C 12 1.7320 1.7320 1.0000 3.6708 4.5654 0.0000
C 13 1.7321 3.0000 1.0001 3.6976 4.7022 1.7321
C 14 2.6457 2.6457 1.7320 4.6514 5.5604 1.0000
C 15 2.6458 3.6056 1.7321 4.6726 5.6733 2.0000
C 16 3.0000 3.4641 2.0000 5.0808 6.0490 1.7320
C 13 C 14 C 15 C 16
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C 13 0.0000
C 14 2.0000 0.0000
C 15 1.0000 1.7321 0.0000
C 16 1.7321 1.0000 1.0001 0.0000
ATOMIC CHARGES
Cl 1 0.0000000000
O 2 -0.2184885651
N 3 -0.0790494755
N 4 0.6749454528
N 5 -0.0805764609
C 6 0.1393402280
C 7 0.0518946121
C 8 0.0278310328
C 9 -0.0203278886
C 10 0.1880941799
C 11 0.3254192165
C 12 -0.0042093317
C 13 -0.0042093317
C 14 -0.0003218252
C 15 -0.0003218252
C 16 -0.0000200181
BOND ANGLES
11 2 4 C2 O2 Nox 107.887
4 2 11 Nox O2 C2 107.887
6 3 4 C3 Npl Nox 125.973
10 3 4 C2 Npl Nox 108.053
4 3 6 Nox Npl C3 125.973
3 6 7 Npl C3 C3 119.667
3 6 8 Npl C3 C3 119.667
10 3 6 C2 Npl C3 125.973
3 6 7 Npl C3 C3 119.667
3 6 8 Npl C3 C3 119.667
4 3 10 Nox Npl C2 108.053
3 10 11 Npl C2 C2 108.086
6 3 10 C3 Npl C2 125.973
3 10 11 Npl C2 C2 108.086
8 6 7 C3 C3 C3 120.666
6 7 9 C3 C3 Car 119.667
7 6 8 C3 C3 C3 120.666
13 9 12 Car Car Car 120.001
9 12 14 Car Car Car 120.001
12 9 13 Car Car Car 120.001
9 13 15 Car Car Car 119.998
TORSION ANGLES
11 2 4 3 0.026
4 2 11 5 179.974
4 2 11 10 0.026
6 3 4 2 179.974
10 3 4 2 0.026
4 3 6 7 179.974
4 3 6 8 0.026
10 3 6 7 0.026
10 3 6 8 179.974
4 3 10 11 0.026
6 3 10 11 179.974
3 6 7 9 179.974
8 6 7 9 0.026
6 7 9 12 0.026
6 7 9 13 179.974
7 9 12 14 179.974
13 9 12 14 0.026
7 9 13 15 179.974
12 9 13 15 0.026
3 10 11 2 0.026
3 10 11 5 179.974
9 12 14 16 0.026
9 13 15 16 0.026
12 14 16 15 0.026
13 15 16 14 0.026
CHIRAL ATOMS
N 3 is chiral: counterclockwise
C 6 is chiral: counterclockwise
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