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2,7-diazaspiro[4.5]decan-1-one hydrochloride
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ID: Cs00289
CAS:1187173-43-8 Supplier:Clousem SMILES:C1CNCC2(C1)C(=O)NCC2.Cl FORMULA: C8H15ClN2O
MASS: 190.6705
EXACT MASS: 190.0872908
INTERATOMIC DISTANCES
C 1 C 2 N 3 C 4 C 5 C 6
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C 1 0.0000
C 2 1.5229 0.0000
N 3 2.6378 1.5230 0.0000
C 4 3.0460 2.6379 1.5230 0.0000
C 5 2.6380 3.0460 2.6380 1.5230 0.0000
C 6 1.5230 2.6379 3.0460 2.6379 1.5230 0.0000
C 7 4.0766 4.1293 3.1810 1.6590 1.5230 3.0419
N 8 5.0743 5.4432 4.6616 3.1548 2.4642 3.7377
C 9 4.6616 5.4432 5.0743 3.7377 2.4642 3.1548
C 10 3.1809 4.1293 4.0766 3.0418 1.5230 1.6590
O 11 4.8306 4.3853 3.0321 1.8058 2.7140 4.1717
Cl 12 2.4856 1.2080 2.2348 3.6399 4.2390 3.7991
C 7 N 8 C 9 C 10 O 11 Cl 12
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C 7 0.0000
N 8 1.5229 0.0000
C 9 2.4642 1.5230 0.0000
C 10 2.4642 2.4643 1.5230 0.0000
O 11 1.5230 2.7139 3.9409 3.9409 0.0000
Cl 12 5.2263 6.5985 6.6501 5.3310 5.2655 0.0000
ATOMIC CHARGES
C 1 0.0193309464
C 2 0.0887232223
N 3 -0.2175581552
C 4 0.0973212365
C 5 0.0882507211
C 6 0.0116117620
C 7 0.2418640746
N 8 -0.2053939193
C 9 0.1156698519
C 10 0.0334996980
O 11 -0.2733194383
Cl 12 0.0000000000
BOND ANGLES
7 5 6 C2 C3 C3 174.002
5 6 1 C3 C3 C3 119.998
6 5 7 C3 C3 C2 174.002
5 7 8 C3 C2 Nam 108.001
5 7 11 C3 C2 O2 126.000
11 7 8 O2 C2 Nam 125.999
7 8 9 C2 Nam C3 107.999
8 7 11 Nam C2 O2 125.999
TORSION ANGLES
6 1 2 3 0.026
1 2 3 4 0.026
2 3 4 5 0.026
3 4 5 6 0.026
3 4 5 7 179.974
3 4 5 10 179.974
4 5 6 1 0.026
7 5 6 1 179.974
10 5 6 1 179.974
5 6 1 2 0.026
4 5 7 8 179.974
4 5 7 11 0.026
6 5 7 8 0.026
6 5 7 11 179.974
10 5 7 8 0.026
10 5 7 11 179.974
5 7 8 9 0.026
11 7 8 9 179.974
7 8 9 10 0.026
8 9 10 5 0.026
9 10 5 4 0.026
9 10 5 6 179.974
9 10 5 7 0.026
CHIRAL ATOMS
C 5 is chiral: counterclockwise
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