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3-Diethylaminopyridine N-oxide |
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ID: 6821 Supplier:SYNCHEM OHG SMILES:[n+]1(cc(N(CC)CC)ccc1)[O-] FORMULA: C9H14N2O
MASS: 166.2203
EXACT MASS: 166.1106131
INTERATOMIC DISTANCES
N 1 C 2 C 3 O 4 N 5 C 6
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N 1 0.0000
C 2 0.8233 0.0000
C 3 1.4280 0.8250 0.0000
O 4 0.8250 1.4301 2.1835 0.0000
N 5 2.1833 1.4316 0.8254 2.8617 0.0000
C 6 0.8233 1.4250 1.6466 1.4259 2.4720 0.0000
C 7 1.6500 1.4280 0.8233 2.4750 1.4250 1.4280
C 8 1.4280 1.6466 1.4250 2.1807 2.1777 0.8250
C 9 2.4833 1.6600 1.4334 2.9880 0.8264 2.9785
C 10 2.8575 2.1847 1.4295 3.5984 0.8250 2.9702
C 11 3.5963 2.8605 2.1833 4.2906 1.4289 3.7765
C 12 3.3083 2.4850 2.1860 3.7957 1.4301 3.7831
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 0.8233 0.0000
C 9 2.1828 2.8583 0.0000
C 10 1.6451 2.4684 1.4271 0.0000
C 11 2.4701 3.2934 1.6453 0.8250 0.0000
C 12 2.8551 3.5938 0.8250 1.6460 1.4208 0.0000
ATOMIC CHARGES
N 1 -0.1508273371
C 2 0.3162304631
C 3 0.1201068920
O 4 -0.6186543749
N 5 -0.3026933011
C 6 0.3018251007
C 7 0.0271942523
C 8 0.0784506628
C 9 0.0910117697
C 10 0.0910117697
C 11 0.0231720514
C 12 0.0231720514
BOND ANGLES
7 3 2 Car Car Car 120.069
3 2 1 Car Car Nar 120.069
12 9 5 C3 C3 Npl 119.993
9 5 3 C3 Npl Car 120.397
11 10 5 C3 C3 Npl 119.997
10 5 3 C3 Npl Car 120.029
2 3 7 Car Car Car 120.069
3 7 8 Car Car Car 119.863
5 10 11 Npl C3 C3 119.997
5 9 12 Npl C3 C3 119.993
TORSION ANGLES
5 3 2 1 179.974
7 3 2 1 0.026
9 5 3 2 0.026
9 5 3 7 179.974
10 5 3 2 179.974
10 5 3 7 0.026
8 6 1 4 179.974
8 6 1 2 0.026
3 7 8 6 0.026
7 8 6 1 0.026
12 9 5 3 179.974
12 9 5 10 0.026
11 10 5 3 179.974
11 10 5 9 0.026
2 3 7 8 0.026
5 3 7 8 179.974
3 2 1 4 179.974
3 2 1 6 0.026
CHIRAL ATOMS
N 5 is chiral: counterclockwise
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