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2-Chloromethyl-4-methoxy-3,5-dimethylpyridine hydrochloride |
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ID: API-30401 CAS:86604-75-3 Supplier:APIchem SMILES:c1(c(c(c(cn1)C)OC)C)CCl.Cl ChemMol.com FORMULA: C9H13Cl2NO
MASS: 222.1116
EXACT MASS: 221.0374194
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 N 6
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C 1 0.0000
C 2 1.5230 0.0000
C 3 2.6379 1.5230 0.0000
C 4 3.0460 2.6379 1.5230 0.0000
C 5 2.6379 3.0460 2.6379 1.5230 0.0000
N 6 1.5230 2.6379 3.0460 2.6379 1.5230 0.0000
O 7 4.0295 2.6379 1.5230 2.6379 4.0295 4.5690
C 8 5.2758 4.0294 2.6379 3.0460 4.5689 5.4912
C 9 4.5690 4.0295 2.6379 1.5230 2.6379 4.0295
C 10 2.6379 1.5230 2.6379 4.0295 4.5690 4.0295
C 11 1.5230 2.6379 4.0294 4.5689 4.0295 2.6379
Cl 12 2.6379 4.0295 5.2758 5.4912 4.5690 3.0460
Cl 13 8.3218 7.0441 5.6839 5.8844 7.3660 8.4600
O 7 C 8 C 9 C 10 C 11 Cl 12
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O 7 0.0000
C 8 1.5230 0.0000
C 9 3.0460 2.6379 0.0000
C 10 3.0460 4.5689 5.2758 0.0000
C 11 5.2758 6.6385 6.0920 3.0460 0.0000
Cl 12 6.6386 7.9137 6.9793 4.5690 1.5230 0.0000
Cl 13 4.4308 3.0460 4.9266 7.3660 9.6707 10.9597
Cl 13
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Cl 13 0.0000
ATOMIC CHARGES
C 1 0.0743241923
C 2 0.0266045008
C 3 0.1333279443
C 4 0.0309001154
C 5 0.0971707326
N 6 -0.2473293500
O 7 -0.4719753380
C 8 0.2524376237
C 9 0.0358392359
C 10 0.0354838571
C 11 0.1400485792
Cl 12 -0.1068320933
Cl 13 0.0000000000
BOND ANGLES
6 1 2 Nar Car Car 119.999
1 2 3 Car Car Car 120.000
1 2 10 Car Car C3 119.999
11 1 2 C3 Car Car 120.000
1 2 3 Car Car Car 120.000
1 2 10 Car Car C3 119.999
10 2 3 C3 Car Car 120.001
2 3 4 Car Car Car 120.001
2 3 7 Car Car O3 120.000
7 3 4 O3 Car Car 119.999
3 4 5 Car Car Car 120.001
3 4 9 Car Car C3 119.999
9 4 5 C3 Car Car 120.000
4 5 6 Car Car Nar 120.000
2 1 6 Car Car Nar 119.999
11 1 6 C3 Car Nar 120.001
4 3 7 Car Car O3 119.999
3 7 8 Car O3 C3 120.000
5 4 9 Car Car C3 120.000
3 2 10 Car Car C3 120.001
2 1 11 Car Car C3 120.000
1 11 12 Car C3 Cl 120.000
6 1 11 Nar Car C3 120.001
1 11 12 Car C3 Cl 120.000
TORSION ANGLES
6 1 2 3 0.026
6 1 2 10 179.974
11 1 2 3 179.974
11 1 2 10 0.026
1 2 3 4 0.026
1 2 3 7 179.974
10 2 3 4 179.974
10 2 3 7 0.026
2 3 4 5 0.026
2 3 4 9 179.974
7 3 4 5 179.974
7 3 4 9 0.026
3 4 5 6 0.026
9 4 5 6 179.974
4 5 6 1 0.026
2 1 6 5 0.026
11 1 6 5 179.974
2 3 7 8 179.974
4 3 7 8 0.026
2 1 11 12 179.974
6 1 11 12 0.026
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