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piperidine-4-yl-acetic acid methyl ester |
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ID: CHH15513 CAS:168986-49-0 Supplier:ChemiK Co.,Ltd. SMILES:C(=O)(CC1CCNCC1)OC FORMULA: C8H15NO2
MASS: 157.2102
EXACT MASS: 157.1102787
INTERATOMIC DISTANCES
C 1 C 2 O 3 O 4 N 5 C 6
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C 1 0.0000
C 2 0.5971 0.0000
O 3 0.5970 1.0341 0.0000
O 4 0.5970 1.0342 1.0341 0.0000
N 5 2.1526 1.7910 2.0681 2.7359 0.0000
C 6 2.0682 1.5795 2.1525 2.6024 0.5970 0.0000
C 7 1.5796 1.0340 1.7910 2.0682 1.0340 0.5970
C 8 1.0342 0.5970 1.1941 1.5796 1.1940 1.0340
C 9 1.1941 1.0341 1.0340 1.7911 1.0341 1.1941
C 10 1.7911 1.5795 1.5795 2.3881 0.5971 1.0341
C 11 1.0341 1.1941 1.5796 0.5971 2.9851 2.7359
C 7 C 8 C 9 C 10 C 11
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C 7 0.0000
C 8 0.5970 0.0000
C 9 1.0341 0.5971 0.0000
C 10 1.1941 1.0341 0.5970 0.0000
C 11 2.1526 1.7911 2.1526 2.7359 0.0000
ATOMIC CHARGES
C 1 0.3170886863
C 2 0.1096478979
O 3 -0.2501036716
O 4 -0.4443866655
N 5 -0.2180505453
C 6 0.0887099322
C 7 0.0194083539
C 8 0.0139673317
C 9 0.0194083539
C 10 0.0887099322
C 11 0.2556003944
BOND ANGLES
3 1 2 O2 C2 C3 119.987
1 2 8 C2 C3 C3 120.004
4 1 2 O3 C2 C3 120.004
1 2 8 C2 C3 C3 120.004
2 1 3 C3 C2 O2 119.987
4 1 3 O3 C2 O2 120.009
2 1 4 C3 C2 O3 120.004
1 4 11 C2 O3 C3 119.996
3 1 4 O2 C2 O3 120.009
1 4 11 C2 O3 C3 119.996
10 5 6 C3 N3 C3 120.003
5 6 7 N3 C3 C3 120.001
6 5 10 C3 N3 C3 120.003
TORSION ANGLES
3 1 2 8 0.026
4 1 2 8 179.974
2 1 4 11 0.026
3 1 4 11 179.974
10 5 6 7 0.026
5 6 7 8 0.026
6 7 8 9 0.026
6 7 8 2 179.974
7 8 9 10 0.026
2 8 9 10 179.974
8 9 10 5 0.026
6 5 10 9 0.026
1 2 8 7 179.974
1 2 8 9 0.026
CHIRAL ATOMS
C 8 is chiral: counterclockwise
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