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1-(2-bromoethyl)-4-ethyl-1H-tetrazol-5(4H)-one |
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ID: B204115 CAS:84501-67-7 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(=O)n(nnn1CC)CCBr FORMULA: C5H9BrN4O
MASS: 221.0552
EXACT MASS: 219.9959729
INTERATOMIC DISTANCES
C 1 N 2 N 3 N 4 N 5 O 6
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C 1 0.0000
N 2 0.7162 0.0000
N 3 1.1463 0.7045 0.0000
N 4 1.1476 1.1474 0.7078 0.0000
N 5 0.7084 1.1498 1.1436 0.7075 0.0000
O 6 0.7109 1.2709 1.8350 1.8377 1.2674 0.0000
C 7 1.2640 0.7040 1.2586 1.8309 1.8316 1.5442
C 8 1.2597 1.8363 1.8307 1.2620 0.7081 1.5432
Br 9 2.4924 1.8713 2.1874 2.8729 3.0210 2.7125
C 10 1.9016 1.2250 1.4801 2.1693 2.3620 2.2529
C 11 1.8990 2.3678 2.1712 1.4835 1.2311 2.2535
C 7 C 8 Br 9 C 10 C 11
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C 7 0.0000
C 8 2.4917 0.0000
Br 9 1.2291 3.7028 0.0000
C 10 0.7111 3.0584 0.7075 0.0000
C 11 3.0598 0.7126 4.2308 3.5524 0.0000
ATOMIC CHARGES
C 1 0.3654885518
N 2 -0.1808729459
N 3 -0.0420526475
N 4 -0.0420786174
N 5 -0.1817927831
O 6 -0.2431672111
C 7 0.1462213871
C 8 0.1340883852
Br 9 -0.0785987334
C 10 0.0941285205
C 11 0.0286360938
BOND ANGLES
3 4 5 Nar Nar Nar 107.805
4 5 1 Nar Nar Car 108.296
5 4 3 Nar Nar Nar 107.805
4 3 2 Nar Nar Nar 108.683
TORSION ANGLES
3 2 1 5 0.026
3 2 1 6 179.974
7 2 1 5 179.974
7 2 1 6 0.026
4 3 2 1 0.026
4 3 2 7 179.974
3 4 5 1 0.026
3 4 5 8 179.974
4 5 1 2 0.026
4 5 1 6 179.974
8 5 1 2 179.974
8 5 1 6 0.026
10 7 2 1 179.974
10 7 2 3 0.026
11 8 5 4 0.026
11 8 5 1 179.974
9 10 7 2 179.974
5 4 3 2 0.026
CHIRAL ATOMS
N 2 is chiral: counterclockwise
N 5 is chiral: counterclockwise
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