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1-(1-Methyl-3-piperidinyl)-ethanone |
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ID: 6716 CAS:91324-25-3 Supplier:SYNCHEM OHG SMILES:C1CN(CC(C1)C(=O)C)C FORMULA: C8H15NO
MASS: 141.2108
EXACT MASS: 141.1153641
INTERATOMIC DISTANCES
C 1 C 2 N 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.8250 0.0000
N 3 1.4241 0.8209 0.0000
C 4 1.6458 1.4241 0.8208 0.0000
C 5 1.4241 1.6458 1.4241 0.8250 0.0000
C 6 0.8251 1.4314 1.6500 1.4314 0.8250 0.0000
C 7 2.1780 1.4241 0.8250 1.4241 2.1780 2.4750
C 8 2.1787 2.4707 2.1771 1.4277 0.8249 1.4276
C 9 2.8530 2.9687 2.4686 1.6479 1.4289 2.1819
O 10 2.4729 2.9722 2.8530 2.1820 1.4289 1.6479
C 7 C 8 C 9 O 10
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C 7 0.0000
C 8 2.8518 0.0000
C 9 2.9669 0.8250 0.0000
O 10 3.5908 0.8250 1.4289 0.0000
ATOMIC CHARGES
C 1 0.0178052993
C 2 0.0721569244
N 3 -0.2711254648
C 4 0.0794616381
C 5 0.0736036268
C 6 0.0101573696
C 7 0.0896451491
C 8 0.1520285837
C 9 0.0722788756
O 10 -0.2960120019
BOND ANGLES
7 3 4 C3 N3 C3 119.832
3 4 5 N3 C3 C3 119.832
8 5 6 C2 C3 C3 119.827
4 3 7 C3 N3 C3 119.832
6 1 2 C3 C3 C3 120.335
1 2 3 C3 C3 N3 119.829
6 5 8 C3 C3 C2 119.827
5 8 9 C3 C2 C3 119.999
5 8 10 C3 C2 O2 120.008
2 1 6 C3 C3 C3 120.335
10 8 9 O2 C2 C3 119.993
9 8 10 C3 C2 O2 119.993
TORSION ANGLES
7 3 4 5 179.974
2 3 4 5 0.026
3 4 5 6 0.026
3 4 5 8 179.974
4 5 6 1 0.026
8 5 6 1 179.974
6 1 2 3 0.026
4 5 8 9 0.026
4 5 8 10 179.974
6 5 8 9 179.974
6 5 8 10 0.026
2 1 6 5 0.026
1 2 3 4 0.026
1 2 3 7 179.974
CHIRAL ATOMS
N 3 is chiral: counterclockwise
C 5 is chiral: counterclockwise
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