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2-Mercapto-5-methoxyimidazole-[4,5-b]pyridine |
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ID: B184421 CAS:113713-60-3 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:n1c2nc(ccc2[nH]c1S)OC FORMULA: C7H7N3OS
MASS: 181.2150
EXACT MASS: 181.0309829
INTERATOMIC DISTANCES
N 1 C 2 C 3 N 4 N 5 C 6
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N 1 0.0000
C 2 0.7457 0.0000
C 3 0.7426 1.2030 0.0000
N 4 1.3574 0.7432 1.9353 0.0000
N 5 1.2083 1.2051 0.7493 1.9092 0.0000
C 6 1.2017 0.7375 1.2043 1.2843 0.7471 0.0000
C 7 2.0084 1.2875 2.4620 0.7426 2.2249 1.4879
S 8 1.3231 1.9228 0.7417 2.6357 1.3269 1.9236
C 9 1.9062 1.2843 1.9368 1.4875 1.3570 0.7432
C 10 2.2194 1.4838 2.4614 1.2864 2.0099 1.2875
O 11 2.6413 1.9653 3.1632 1.2875 2.9629 2.2270
C 12 3.2910 2.5750 3.7396 1.9678 3.4274 2.6808
C 7 S 8 C 9 C 10 O 11 C 12
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C 7 0.0000
S 8 3.1971 0.0000
C 9 1.2935 2.6369 0.0000
C 10 0.7458 3.1966 0.7468 0.0000
O 11 0.7391 3.8881 1.9673 1.2843 0.0000
C 12 1.2875 4.4782 2.2347 1.4879 0.7426 0.0000
ATOMIC CHARGES
N 1 -0.1997878050
C 2 0.1850667816
C 3 0.2018402091
N 4 -0.1909292313
N 5 -0.2174100092
C 6 0.1194222006
C 7 0.2264057149
S 8 -0.0091942540
C 9 0.0270853634
C 10 0.0593604801
O 11 -0.4560921519
C 12 0.2542327017
BOND ANGLES
6 5 3 Car Nar Car 107.188
5 3 1 Nar Car Nar 108.177
7 10 9 Car Car Car 120.143
10 9 6 Car Car Car 119.556
3 5 6 Car Nar Car 107.188
5 6 2 Nar Car Car 108.537
9 10 7 Car Car Car 120.143
10 7 4 Car Car Nar 119.589
TORSION ANGLES
4 2 1 3 179.974
6 2 1 3 0.026
5 3 1 2 0.026
8 3 1 2 179.974
7 4 2 1 179.974
7 4 2 6 0.026
6 5 3 1 0.026
6 5 3 8 179.974
9 6 2 1 179.974
9 6 2 4 0.026
5 6 2 1 0.026
5 6 2 4 179.974
11 7 4 2 179.974
10 7 4 2 0.026
10 9 6 2 0.026
10 9 6 5 179.974
7 10 9 6 0.026
12 11 7 4 179.974
12 11 7 10 0.026
3 5 6 2 0.026
3 5 6 9 179.974
9 10 7 4 0.026
9 10 7 11 179.974
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