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2-Hydroxy-5-nitro-3-picoline |
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ID: B184568 CAS:21901-34-8 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(cnc(c(c1)C)O)[N+](=O)[O-] FORMULA: C6H6N2O3
MASS: 154.1234
EXACT MASS: 154.0378421
INTERATOMIC DISTANCES
C 1 C 2 N 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.7440 0.0000
N 3 1.2872 0.7433 0.0000
C 4 1.4877 1.2896 0.7449 0.0000
C 5 1.2856 1.4881 1.2903 0.7472 0.0000
C 6 0.7408 1.2868 1.4863 1.2891 0.7419 0.0000
O 7 2.2305 1.9688 1.2899 0.7428 1.2909 1.9677
C 8 1.9643 2.2310 1.9693 1.2903 0.7429 1.2866
N 9 0.7428 1.2867 1.9655 2.2305 1.9639 1.2848
O 10 1.2886 1.9680 2.5758 2.6821 2.2276 1.4857
O 11 1.2877 1.4858 2.2291 2.6811 2.5733 1.9643
O 7 C 8 N 9 O 10 O 11
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O 7 0.0000
C 8 1.4905 0.0000
N 9 2.9733 2.5714 0.0000
O 10 3.4075 2.6761 0.7452 0.0000
O 11 3.4072 3.2376 0.7435 1.2888 0.0000
ATOMIC CHARGES
C 1 0.3089029470
C 2 0.1771752445
N 3 -0.2001182834
C 4 0.2755984020
C 5 0.0421068803
C 6 0.0774650284
O 7 -0.2655396605
C 8 0.0362942902
N 9 0.0825486449
O 10 -0.5759661965
O 11 0.0415327033
BOND ANGLES
9 1 2 Ntr Car Car 119.852
1 2 3 Car Car Nar 119.874
5 4 7 Car Car O3 120.070
6 5 8 Car Car C3 120.115
2 1 9 Car Car Ntr 119.852
1 9 10 Car Ntr O- 119.991
1 9 11 Car Ntr O2 120.077
7 4 5 O3 Car Car 120.070
4 5 8 Car Car C3 119.970
4 5 6 Car Car Car 119.915
8 5 6 C3 Car Car 120.115
5 6 1 Car Car Car 120.243
11 9 10 O2 Ntr O- 119.932
10 9 11 O- Ntr O2 119.932
TORSION ANGLES
9 1 2 3 179.974
6 1 2 3 0.026
2 3 4 7 179.974
2 3 4 5 0.026
2 1 9 10 179.974
2 1 9 11 0.026
6 1 9 10 0.026
6 1 9 11 179.974
7 4 5 8 0.026
7 4 5 6 179.974
3 4 5 8 179.974
3 4 5 6 0.026
1 2 3 4 0.026
8 5 6 1 179.974
4 5 6 1 0.026
5 6 1 2 0.026
5 6 1 9 179.974
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