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2-Amino-5-bromopyrazine |
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ID: API-34400 CAS:59489-71-3 Supplier:APIchem SMILES:Brc1ncc(nc1)N ChemMol.com FORMULA: C4H4BrN3
MASS: 173.9987
EXACT MASS: 172.9588591
INTERATOMIC DISTANCES
Br 1 N 2 N 3 N 4 C 5 C 6
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Br 1 0.0000
N 2 2.6457 0.0000
N 3 1.7320 2.0000 0.0000
N 4 4.0000 1.7321 2.6458 0.0000
C 5 2.9999 1.0000 1.7320 1.0001 0.0000
C 6 2.6457 1.7320 1.0000 1.7321 1.0000 0.0000
C 7 1.7320 1.0000 1.7320 2.6458 1.7320 2.0000
C 8 1.0000 1.7320 1.0000 3.0000 2.0000 1.7320
H 9 3.1408 2.2901 1.4158 1.8397 1.4158 0.6201
H 10 1.8397 1.4158 2.2901 3.1409 2.2901 2.6200
H 11 4.3433 2.2901 2.8292 0.6200 1.4158 1.8397
H 12 4.3433 1.8397 3.1408 0.6200 1.4158 2.2901
C 7 C 8 H 9 H 10 H 11 H 12
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C 7 0.0000
C 8 1.0000 0.0000
H 9 2.6200 2.2901 0.0000
H 10 0.6201 1.4158 3.2401 0.0000
H 11 3.1408 3.3533 1.7320 3.6740 0.0000
H 12 2.8292 3.3533 2.4522 3.2380 1.0739 0.0000
ATOMIC CHARGES
Br 1 -0.0271227372
N 2 -0.2365431819
N 3 -0.2433179409
N 4 -0.3419383554
C 5 0.1344748674
C 6 0.0683278826
C 7 0.0620279375
C 8 0.1243878480
H 9 0.0864823432
H 10 0.0857215135
H 11 0.1437499116
H 12 0.1437499116
BOND ANGLES
7 2 5 Car Nar Car 119.999
2 5 6 Nar Car Car 120.001
5 2 7 Car Nar Car 119.999
2 7 8 Nar Car Car 120.001
2 7 10 Nar Car HC 120.002
8 3 6 Car Nar Car 119.999
3 6 9 Nar Car HC 120.002
6 3 8 Car Nar Car 119.999
11 4 5 HC Npl Car 120.000
4 5 6 Npl Car Car 119.998
12 4 5 HC Npl Car 119.998
4 5 6 Npl Car Car 119.998
5 4 11 Car Npl HC 120.000
12 4 11 HC Npl HC 120.002
5 4 12 Car Npl HC 119.998
11 4 12 HC Npl HC 120.002
10 7 8 HC Car Car 119.997
8 7 10 Car Car HC 119.997
TORSION ANGLES
7 2 5 4 179.974
7 2 5 6 0.026
5 2 7 8 0.026
5 2 7 10 179.974
8 3 6 5 0.026
8 3 6 9 179.974
6 3 8 1 179.974
6 3 8 7 0.026
11 4 5 2 179.974
11 4 5 6 0.026
12 4 5 2 0.026
12 4 5 6 179.974
2 5 6 3 0.026
2 5 6 9 179.974
4 5 6 3 179.974
4 5 6 9 0.026
2 7 8 1 179.974
2 7 8 3 0.026
10 7 8 1 0.026
10 7 8 3 179.974
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