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2,6-dichloro-3-nitropyridine |
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ID: B184419 CAS:16013-85-7 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1c(nc(cc1[N+](=O)[O-])Cl)Cl FORMULA: C5H2Cl2N2O2
MASS: 192.9876
EXACT MASS: 191.9493327
INTERATOMIC DISTANCES
C 1 C 2 N 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.7441 0.0000
N 3 1.2873 0.7433 0.0000
C 4 1.4876 1.2896 0.7450 0.0000
C 5 1.2856 1.4883 1.2904 0.7472 0.0000
C 6 0.7407 1.2869 1.4864 1.2891 0.7420 0.0000
Cl 7 2.2304 1.9688 1.2899 0.7428 1.2908 1.9677
Cl 8 1.2876 0.7427 1.2879 1.9687 2.2310 1.9648
N 9 1.2829 1.9639 2.2280 1.9667 1.2840 0.7416
O 10 1.9621 2.5737 2.6812 2.2335 1.4863 1.2868
O 11 1.4857 2.2298 2.6818 2.5801 1.9689 1.2910
Cl 7 Cl 8 N 9 O 10 O 11
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Cl 7 0.0000
Cl 8 2.5778 0.0000
N 9 2.5748 2.5705 0.0000
O 10 2.6846 3.2366 0.7413 0.0000
O 11 3.2451 2.6763 0.7486 1.2873 0.0000
ATOMIC CHARGES
C 1 0.1060579066
C 2 0.1454061757
N 3 -0.2221360996
C 4 0.1454061757
C 5 0.1060579066
C 6 0.2948302607
Cl 7 -0.0610904999
Cl 8 -0.0610904999
N 9 0.0810813028
O 10 -0.5760057213
O 11 0.0414830928
BOND ANGLES
1 6 9 Car Car Ntr 119.883
6 9 10 Car Ntr O- 120.399
6 9 11 Car Ntr O2 120.069
7 4 5 Cl Car Car 120.062
4 5 6 Car Car Car 119.903
8 2 3 Cl Car Nar 120.145
2 3 4 Car Nar Car 120.110
9 6 1 Ntr Car Car 119.883
6 1 2 Car Car Car 120.161
5 4 7 Car Car Cl 120.062
3 2 8 Nar Car Cl 120.145
11 9 10 O2 Ntr O- 119.532
10 9 11 O- Ntr O2 119.532
TORSION ANGLES
5 6 9 10 0.026
5 6 9 11 179.974
1 6 9 10 179.974
1 6 9 11 0.026
7 4 5 6 179.974
3 4 5 6 0.026
1 2 3 4 0.026
8 2 3 4 179.974
4 5 6 9 179.974
4 5 6 1 0.026
9 6 1 2 179.974
5 6 1 2 0.026
6 1 2 3 0.026
6 1 2 8 179.974
2 3 4 5 0.026
2 3 4 7 179.974
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