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3,5-dichloro-4-ethoxypyridine |
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ID: 6831 CAS:1289009-67-1 Supplier:SYNCHEM OHG SMILES:c1(cncc(c1OCC)Cl)Cl FORMULA: C7H7Cl2NO
MASS: 192.0426
EXACT MASS: 190.9904692
INTERATOMIC DISTANCES
C 1 C 2 N 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.8333 0.0000
N 3 1.4352 0.8233 0.0000
C 4 0.8233 1.4352 1.6583 0.0000
C 5 1.6508 1.4250 0.8233 1.4352 0.0000
C 6 1.4250 1.6466 1.4280 0.8275 0.8250 0.0000
O 7 1.4301 2.1913 2.4833 0.8250 2.1886 1.4331
C 8 1.6500 2.4833 2.9812 1.4259 2.8610 2.1837
C 9 1.4259 2.1886 2.8610 1.6430 2.9731 2.4704
Cl 10 2.1787 2.4716 2.1801 1.4290 1.4269 0.8250
Cl 11 0.8250 1.4359 2.1876 1.4272 2.4757 2.1806
O 7 C 8 C 9 Cl 10 Cl 11
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O 7 0.0000
C 8 0.8233 0.0000
C 9 1.4250 0.8233 0.0000
Cl 10 1.6524 2.4756 2.9701 0.0000
Cl 11 1.6523 1.4315 0.8254 2.8562 0.0000
ATOMIC CHARGES
C 1 0.1114608606
C 2 0.1133359034
N 3 -0.2403408172
C 4 0.1624595154
C 5 0.1133359034
C 6 0.1114608606
O 7 -0.4736522978
C 8 0.2056085340
C 9 0.0511657076
Cl 10 -0.0774170850
Cl 11 -0.0774170850
BOND ANGLES
5 3 2 Car Nar Car 119.863
3 2 1 Nar Car Car 120.069
10 6 4 Cl Car Car 119.715
6 4 1 Car Car Car 119.365
2 3 5 Car Nar Car 119.863
3 5 6 Nar Car Car 120.069
4 6 10 Car Car Cl 119.715
TORSION ANGLES
5 3 2 1 0.026
6 4 1 2 0.026
6 4 1 11 179.974
7 4 1 2 179.974
7 4 1 11 0.026
3 5 6 4 0.026
3 5 6 10 179.974
5 6 4 1 0.026
5 6 4 7 179.974
10 6 4 1 179.974
10 6 4 7 0.026
8 7 4 1 0.026
8 7 4 6 179.974
9 8 7 4 0.026
2 3 5 6 0.026
3 2 1 4 0.026
3 2 1 11 179.974
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