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3-Bromo-4-nitropyrazole |
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ID: 6750 CAS:784193-37-9 Supplier:SYNCHEM OHG SMILES:c1(c[nH]nc1Br)[N+](=O)[O-] FORMULA: C3H2BrN3O2
MASS: 191.9709
EXACT MASS: 190.9330383
INTERATOMIC DISTANCES
C 1 C 2 N 3 N 4 C 5 Br 6
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C 1 0.0000
C 2 0.7500 0.0000
N 3 1.2991 0.7501 0.0000
N 4 1.5001 1.2991 0.7500 0.0000
C 5 1.2991 1.5001 1.2990 0.7500 0.0000
Br 6 1.9707 2.3068 2.1068 1.4554 0.8250 0.0000
N 7 0.8250 1.4554 2.1068 2.3068 1.9707 2.4657
O 8 1.4306 2.1633 2.7072 2.7101 2.1707 2.3951
O 9 1.4352 1.7824 2.5261 2.9099 2.7111 3.2761
N 7 O 8 O 9
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N 7 0.0000
O 8 0.8234 0.0000
O 9 0.8313 1.4291 0.0000
ATOMIC CHARGES
C 1 0.3360174022
C 2 0.1993532465
N 3 -0.1391445494
N 4 -0.1345535744
C 5 0.2073631974
Br 6 -0.0195435394
N 7 0.0848157552
O 8 -0.5759105266
O 9 0.0416025885
BOND ANGLES
7 1 5 Ntr Car Car 134.995
1 5 6 Car Car Br 134.995
2 1 5 Car Car Car 90.000
1 5 6 Car Car Br 134.995
5 1 7 Car Car Ntr 134.995
1 7 8 Car Ntr O- 120.437
1 7 9 Car Ntr O2 120.106
2 1 7 Car Car Ntr 135.005
1 7 8 Car Ntr O- 120.437
1 7 9 Car Ntr O2 120.106
5 1 2 Car Car Car 90.000
1 2 3 Car Car Nar 119.997
7 1 2 Ntr Car Car 135.005
1 2 3 Car Car Nar 119.997
9 7 8 O2 Ntr O- 119.457
8 7 9 O- Ntr O2 119.457
TORSION ANGLES
3 4 5 1 0.026
3 4 5 6 179.974
7 1 5 4 179.974
7 1 5 6 0.026
2 1 5 4 0.026
2 1 5 6 179.974
5 1 7 8 0.026
5 1 7 9 179.974
2 1 7 8 179.974
2 1 7 9 0.026
5 1 2 3 0.026
7 1 2 3 179.974
1 2 3 4 0.026
2 3 4 5 0.026
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